IngredientID 27772

N,n-dimethyltryptamine

C12H16N2

Relationship Network

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Trial: 5Herb: 5Ingredient: 1Reference: 1Target: 14Links: 25

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 27772
Core Entity Id: 34052
Source Entity Count: 1
Preferred Name: N,n-dimethyltryptamine
Name En
Pubchem Id: 6089
Smiles Canonical: CN(C)CCC1=CNC2=CC=CC=C21
Molecular Formula: C12H16N2
Molecular Weight: 188.2740
Inchikey: DMULVCHRPCFFGV-UHFFFAOYSA-N
Inchi: InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3
Isomeric Smiles: CN(C)CCC1=CNC2=CC=CC=C21
Cas Id
Ob Score
Mol Logp: 2.2720
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 3
Drug Likeness: 0.7830
Polar Surface Area: 19.0300
Molecular Volume: 163.6100
Alogp: 2.5180

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

N,N-Dimethyltryptamine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

N,N-Dimethyltryptamine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

N,n-dimethyltryptamine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

N,n-dimethyltryptamine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

n,n-dimethyltryptamine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2-Indol-3-ylethyl)dimethylamine

Role

alias

Source

TCMBank

Preferred

Name

(psychogenic)

Role

alias

Source

TCMBank

Preferred

Name

061D507

Role

alias

Source

TCMBank

Preferred

Name

1H-Indole-3-ethanamine, N,N-dimethyl-

Role

alias

Source

TCMBank

Preferred

Name

1H-Indole-3-ethanamine, N,N-dimethyl-

Role

alias

Source

HERB_v2

Preferred

Name

1H-Indole-3-ethanamine, N,N-dimethyl-

Role

alias

Source

itcmdb_public

Preferred

Name

1H-Indole-3-ethanamine, N,N-dimethyl- (9CI)

Role

alias

Source

TCMBank

Preferred

Name

2-(1H-Indol-3-yl)-N,N-dimethylethanamine

Role

alias

Source

HERB_v2

Preferred

Name

2-(1H-Indol-3-yl)-N,N-dimethylethanamine

Role

alias

Source

itcmdb_public

Preferred

Name

2-(1H-Indol-3-yl)-N,N-dimethylethanamine #

Role

alias

Source

TCMBank

Preferred

Name

2-(1H-indol-3-yl)-N,N-dimethylethanamine (ACD/Name 4.0)

Role

alias

Source

TCMBank

Preferred

Name

2-(1H-indol-3-yl)-N,N-dimethylethylamine

Role

alias

Source

TCMBank

Preferred

Name

2-(3-Indolyl)ethyldimethylamine

Role

alias

Source

HERB_v2

Preferred

Name

2-(3-Indolyl)ethyldimethylamine

Role

alias

Source

itcmdb_public

Preferred

Name

2-(3-Indolyl)ethyldimethylamine

Role

alias

Source

TCMBank

Preferred

Name

3-(2-Dimethylaminoethyl)indole

Role

alias

Source

HERB_v2

Preferred

Name

3-(2-Dimethylaminoethyl)indole

Role

alias

Source

itcmdb_public

Preferred

Name

3-(dimethylaminoethyl)-indole

Role

alias

Source

TCMBank

Preferred

Name

3-[2- (dimethylamino)ethyl]-Indole

Role

alias

Source

TCMBank

Preferred

Name

61-50-7

Role

alias

Source

TCMBank

Preferred

Name

61-50-7

Role

alias

Source

HERB_v2

Preferred

Name

61-50-7

Role

alias

Source

itcmdb_public

Preferred

Name

68677-25-8

Role

alias

Source

TCMBank

Preferred

Name

AC1L1LS3

Role

alias

Source

TCMBank

Preferred

Name

AKOS005446117

Role

alias

Source

TCMBank

Preferred

Name

AN-41827

Role

alias

Source

TCMBank

Preferred

Name

BDBM50026868

Role

alias

Source

TCMBank

Preferred

Name

BRN 0138259

Role

alias

Source

TCMBank

Preferred

Name

C08302

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:28969

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL12420

Role

alias

Source

TCMBank

Preferred

Name

CTK5B3344

Role

alias

Source

TCMBank

Preferred

Name

D-5500

Role

alias

Source

TCMBank

Preferred

Name

D0K1QS

Role

alias

Source

TCMBank

Preferred

Name

DB01488

Role

alias

Source

TCMBank

Preferred

Name

DEA No. 7435

Role

alias

Source

TCMBank

Preferred

Name

DIMETHYLTRYPTAMINE

Role

alias

Source

TCMBank

Preferred

Name

DIMETHYLTRYPTAMINE

Role

alias

Source

HERB_v2

Preferred

Name

DIMETHYLTRYPTAMINE

Role

alias

Source

itcmdb_public

Preferred

Name

DMT (psychogenic)

Role

alias

Source

TCMBank

Preferred

Name

DMT (psychogenic)

Role

alias

Source

itcmdb_public

Preferred

Name

DMT (psychogenic)

Role

alias

Source

HERB_v2

Preferred

Name

DMULVCHRPCFFGV-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

DTXSID60110053

Role

alias

Source

TCMBank

Preferred

Name

Dimethyltryptamine(DMT)

Role

alias

Source

TCMBank

Preferred

Name

EINECS 200-508-4

Role

alias

Source

TCMBank

Preferred

Name

FCH838678

Role

alias

Source

TCMBank

Preferred

Name

FT-0667348

Role

alias

Source

TCMBank

Preferred

Name

GTPL141

Role

alias

Source

TCMBank

Preferred

Name

HSDB 8017

Role

alias

Source

TCMBank

Preferred

Name

InChI=1/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H

Role

alias

Source

TCMBank

Preferred

Name

Indolalkylamine der

Role

alias

Source

TCMBank

Preferred

Name

Indole, 3-[2-(dimethylamino)ethyl]-

Role

alias

Source

TCMBank

Preferred

Name

KB-296215

Role

alias

Source

TCMBank

Preferred

Name

L001288

Role

alias

Source

TCMBank

Preferred

Name

LS-82930

Role

alias

Source

TCMBank

Preferred

Name

MB00483

Role

alias

Source

TCMBank

Preferred

Name

MFCD00055989

Role

alias

Source

TCMBank

Preferred

Name

N,N-DIMETHYLTRYPTAMINE

Role

alias

Source

TCMBank

Preferred

Name

N,N-Dimethyl-1H-indole-3-ethylamine

Role

alias

Source

itcmdb_public

Preferred

Name

N,N-Dimethyl-1H-indole-3-ethylamine

Role

alias

Source

TCMBank

Preferred

Name

N,N-Dimethyl-1H-indole-3-ethylamine

Role

alias

Source

HERB_v2

Preferred

Name

N,N-Dimethyltryptamine (DMT) solution, 1.0 mg/mL in methanol, certified reference material

Role

alias

Source

TCMBank

Preferred

Name

N,N-Dimethyltryptamine, >=97% (HPLC)

Role

alias

Source

TCMBank

Preferred

Name

N,N-Dimethyltryptamine, free base

Role

alias

Source

TCMBank

Preferred

Name

N,N-dimethyl-1H-Indole-3-ethanamine

Role

alias

Source

HERB_v2

Preferred

Name

N,N-dimethyl-1H-Indole-3-ethanamine

Role

alias

Source

TCMBank

Preferred

Name

N,N-dimethyl-1H-Indole-3-ethanamine

Role

alias

Source

itcmdb_public

Preferred

Name

N,N-dimethyl-1H-Indole-3-ethanamine (9CI)

Role

alias

Source

TCMBank

Preferred

Name

N-(2-(1H-indol-3-yl)ethyl)-N,N-dimethylamine (ACD/Name 4.0)

Role

alias

Source

TCMBank

Preferred

Name

NSC63795

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL335710

Role

alias

Source

TCMBank

Preferred

Name

STK370594

Role

alias

Source

TCMBank

Preferred

Name

UNII-WUB601BHAA

Role

alias

Source

TCMBank

Preferred

Name

WLN: T56 BMJ D2N1&1

Role

alias

Source

TCMBank

Preferred

Name

WUB601BHAA

Role

alias

Source

TCMBank

Preferred

Name

ZINC897457

Role

alias

Source

TCMBank

Preferred

Name

[2-(1H-indol-3-yl)ethyl]dimethylamine

Role

alias

Source

TCMBank

Preferred

Name

刺痒黧豆;芦竹根;排钱草;红母鸡草

Role

TCM_name

Source

TCMBank

Preferred

Name

CI YANG LI DOU;LU ZHU GEN;PAI QIAN CAO;HONG MU JI CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Cowage VeIvet-bean;Hookedhairypod Tickclover;Beautiful Phyllodium;Giantreed Rhizome

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(2-Indol-3-ylethyl)dimethylamine(psychogenic)061D5071H-Indole-3-ethanamine, N,N-dimethyl-1H-Indole-3-ethanamine, N,N-dimethyl- (9CI)2-(1H-Indol-3-yl)-N,N-dimethylethanamine2-(1H-Indol-3-yl)-N,N-dimethylethanamine #2-(1H-indol-3-yl)-N,N-dimethylethanamine (ACD/Name 4.0)2-(1H-indol-3-yl)-N,N-dimethylethylamine2-(3-Indolyl)ethyldimethylamine3-(2-Dimethylaminoethyl)indole3-(dimethylaminoethyl)-indole3-[2- (dimethylamino)ethyl]-Indole61-50-768677-25-8AC1L1LS3AKOS005446117AN-41827BDBM50026868BRN 0138259C08302CHEBI:28969CHEMBL12420CTK5B3344D-5500D0K1QSDB01488DEA No. 7435DIMETHYLTRYPTAMINEDMT (psychogenic)DMULVCHRPCFFGV-UHFFFAOYSA-NDTXSID60110053Dimethyltryptamine(DMT)EINECS 200-508-4FCH838678FT-0667348GTPL141HSDB 8017InChI=1/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2HIndolalkylamine derIndole, 3-[2-(dimethylamino)ethyl]-KB-296215L001288LS-82930MB00483MFCD00055989N,N-Dimethyl-1H-indole-3-ethylamineN,N-Dimethyltryptamine (DMT) solution, 1.0 mg/mL in methanol, certified reference materialN,N-Dimethyltryptamine, >=97% (HPLC)N,N-Dimethyltryptamine, free baseN,N-dimethyl-1H-Indole-3-ethanamineN,N-dimethyl-1H-Indole-3-ethanamine (9CI)N-(2-(1H-indol-3-yl)ethyl)-N,N-dimethylamine (ACD/Name 4.0)NSC63795SCHEMBL335710STK370594UNII-WUB601BHAAWLN: T56 BMJ D2N1&1WUB601BHAAZINC897457[2-(1H-indol-3-yl)ethyl]dimethylamine刺痒黧豆;芦竹根;排钱草;红母鸡草CI YANG LI DOU;LU ZHU GEN;PAI QIAN CAO;HONG MU JI CAOCowage VeIvet-bean;Hookedhairypod Tickclover;Beautiful Phyllodium;Giantreed Rhizome

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN037146

Npass

NPC73767

Tcmid

6417

Sym Map

SMIT15181

Tcm Id

23225232262451

Pub Chem

6089

Tcmbank

TCMBANKIN022547TCMBANKIN055783

Etcm Ingredient

N,N-Dimethyltryptamine

Itcmdb Generated

ITX-INGREDIENT-2AA07BBE4D78ITX-INGREDIENT-4FE86C66D63E

Attributes

Merged source attributes and domain-specific metadata.

3.182

2.20618

2.26171

Bic

0.73624

Cic

0.62534

Phi

2.54807

Sic

0.83575

Log D

0.994

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

2.518

Chi 0

9.96625

Chi 1

6.77085

Chi 2

6.01701

In Ch I

InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3

Mol Wt

188.274

Pmi X

37.4434

Energy

39.39

Sc 3 C

Sc 3 P

Smiles

CN(C)CCC1=CNC2=CC=CC=C21

Zagreb

Chi 3 C

0.87766

Chi 3 P

4.59642

Chi V 0

8.74817

Chi V 1

4.9689

Chi V 2

3.91277

Kappa 1

10.5155

Kappa 2

4.67999

Kappa 3

2.53439

Mol Log P

2.272

Sc 3 Ch

Version

v1,v2

Alog P Mr

60.441

Chi 3 Ch

Dipole X

0.03658

Dipole Y

0.56511

Dipole Z

-0.03468

Iac Mean

1.2729

In Ch Ikey

DMULVCHRPCFFGV-UHFFFAOYSA-N

Is Chiral

Suppress

Tcm Name

刺痒黧豆;芦竹根;排钱草;红母鸡草

Admet Bbb

0.333

Chi V 3 C

0.56262

Chi V 3 P

2.50327

Es Sum D O

Es Sum T N

E Adj Equ

151.918

E Adj Mag

212.877

Hba Count

Hbd Count

Iac Total

38.1872

Jurs Rasa

0.90362

Jurs Rncg

0.35229

Jurs Rncs

2.7739

Jurs Rpcg

0.93863

Jurs Rpcs

6.80111

Jurs Rpsa

0.09637

Jurs Sasa

369.923

Jurs Tasa

334.272

Jurs Tpsa

35.6511

Num Atoms

Num Bonds

Num Rings

Shadow Xy

57.1032

Shadow Xz

38.9714

Shadow Yz

21.6672

Shadow Nu

2.82314

Tcm Name2

CI YANG LI DOU;LU ZHU GEN;PAI QIAN CAO;HONG MU JI CAO

V Adj Equ

121.02

V Adj Mag

147.207

Mol2 Path

/TCM_database/2003_3d_all/2540.mol2

Reference

6, 658

Chi V 3 Ch

Dipole Mag

0.56735

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

9.28184

Kappa 2 Am

3.84331

Kappa 3 Am

1.9853

Num Hdonors

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

10.572

Es Sum Aa Nh

3.293

Es Sum Aaa C

2.593

Es Sum Aas C

1.411

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

Es Sum S Ch3

4.211

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

2.21

Jurs Dpsa 1

-319.203

Jurs Dpsa 3

19.7184

Jurs Fnsa 1

0.93144

Jurs Fnsa 2

-0.81686

Jurs Fnsa 3

-0.05271

Jurs Fpsa 1

0.06855

Jurs Fpsa 2

0.0019

Jurs Fpsa 3

0.00059

Jurs Pnsa 1

344.563

Jurs Pnsa 2

-302.175

Jurs Pnsa 3

-19.498

Jurs Ppsa 1

25.3603

Jurs Ppsa 3

0.22042

Jurs Wnsa 1

127.462

Jurs Wnsa 2

-111.782

Jurs Wnsa 3

-7.21276

Jurs Wpsa 1

9.38134

Jurs Wpsa 3

0.08154

Num Pi Bonds

Tcm Name En

Cowage VeIvet-bean;Hookedhairypod Tickclover;Beautiful Phyllodium;Giantreed Rhizome

Admet Psa 2 D

18.407

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

2.207

Es Sum Ss Nh2

Es Sum Sss Ch

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

2.518

Admet Ext Ppb

-12.7213

Drug Likeness

0.783

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

2.47812

Shadow Xyfrac

0.6577

Shadow Xzfrac

0.7214

Shadow Yzfrac

0.70454

Strain Energy

19.45

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

188.131

Molecular Sasa

389.814

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

12.3495

Shadow Ylength

7.03038

Shadow Zlength

4.37437

Admet Bbb Level

Isomeric Smiles

CN(C)CCC1=CNC2=CC=CC=C21

Molecular Savol

338.448

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-1.43675

Admet Solubility

-3.425

Canonical Smiles

CN(C)CCC1=CNC2=CC=CC=C21

Herb Alias Names

DIMETHYLTRYPTAMINE61-50-72-(3-Indolyl)ethyldimethylamine3-(2-Dimethylaminoethyl)indole1H-Indole-3-ethanamine, N,N-dimethyl-2-(1H-Indol-3-yl)-N,N-dimethylethanamineN,N-Dimethyl-1H-indole-3-ethylamineDMT (psychogenic)N,N-dimethyl-1H-Indole-3-ethanamine

Minimized Energy

19.94

Molecular Weight

188.130

Molecular Volume

163.61

Molecular Weight

188.27 g/mol

Molecule Formula

C12H16N2

Num Macro Chains

Molecular Formula

C12H16N2

Molecular Formula

C12H16N2

Molecular Formula

C12H16N2

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

33.0972

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.834

Admet Ext Hepatotoxic

-2.04525

Admet Unknown Alog P98

Molecular Surface Area

222.25

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

19.03

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.084

Admet Ext Ppb Applicability#Md

10.1561

Fda Maximum Daily Dose (Fdamdd)

0.901

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

11.1487

Admet Ext Ppb Applicability#Mdpvalue

0.863142

Molecular Fractional Polar Surface Area

0.085

Admet Ext Hepatotoxic Applicability#Md

10.7525

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.016727

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.013215

Quantitative Estimate Of Drug Likeness（Qed）

0.783