IngredientID 27744

N-methylphenethylamine

C9H13N

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Herb: 1Ingredient: 1Target: 5Links: 8

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 27744
Core Entity Id: 34020
Source Entity Count: 1
Preferred Name: N-methylphenethylamine
Name En
Pubchem Id: 11503
Smiles Canonical: CNCCC1=CC=CC=C1
Molecular Formula: C9H13N
Molecular Weight: 135.2100
Inchikey: SASNBVQSOZSTPD-UHFFFAOYSA-N
Inchi: InChI=1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
Isomeric Smiles: CNCCC1=CC=CC=C1
Cas Id: 589-08-2
Ob Score: 18.4390
Mol Logp: 1.4485
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 3
Drug Likeness: 0.6610
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

N-Methylphenethylamine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

N-Methylphenethylamine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

N-Methylphenethylamine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

N-Methylphenethylamine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

N-methylphenethylamine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

N-methylphenethylamine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

1-Phenyl-2-methylamino-aethan

Role

alias

Source

TCMBank

Preferred

Name

1-Phenyl-2-methylamino-aethan [German]

Role

alias

Source

TCMBank

Preferred

Name

1-Phenyl-2-methylaminoethane

Role

alias

Source

itcmdb_public

Preferred

Name

1-Phenyl-2-methylaminoethane

Role

alias

Source

HERB_v2

Preferred

Name

1-Phenyl-2-methylaminoethane

Role

alias

Source

TCMBank

Preferred

Name

2AMA-0-0

Role

alias

Source

TCMBank

Preferred

Name

589-08-2

Role

alias

Source

itcmdb_public

Preferred

Name

589-08-2

Role

alias

Source

HERB_v2

Preferred

Name

589-08-2

Role

alias

Source

TCMBank

Preferred

Name

68625_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

BBV-028156

Role

alias

Source

TCMBank

Preferred

Name

BRN 0636347

Role

alias

Source

TCMBank

Preferred

Name

Benzeneethanamine, N-methyl-

Role

alias

Source

itcmdb_public

Preferred

Name

Benzeneethanamine, N-methyl-

Role

alias

Source

TCMBank

Preferred

Name

Benzeneethanamine, N-methyl-

Role

alias

Source

HERB_v2

Preferred

Name

Benzeneethanamine, N-methyl- (9CI)

Role

alias

Source

TCMBank

Preferred

Name

EINECS 209-632-3

Role

alias

Source

TCMBank

Preferred

Name

M68423_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

MLS000515893

Role

alias

Source

TCMBank

Preferred

Name

Methyl-phenethyl-amine

Role

alias

Source

HERB_v2

Preferred

Name

Methyl-phenethyl-amine

Role

alias

Source

itcmdb_public

Preferred

Name

N-Methyl-.beta.-phenylaethylamin

Role

alias

Source

TCMBank

Preferred

Name

N-Methyl-.beta.-phenylethylamine

Role

alias

Source

TCMBank

Preferred

Name

N-Methyl-2-phenylethanamine

Role

alias

Source

itcmdb_public

Preferred

Name

N-Methyl-2-phenylethanamine

Role

alias

Source

HERB_v2

Preferred

Name

N-Methyl-2-phenylethylamine

Role

alias

Source

itcmdb_public

Preferred

Name

N-Methyl-2-phenylethylamine

Role

alias

Source

HERB_v2

Preferred

Name

N-Methyl-2-phenylethylamine

Role

alias

Source

TCMBank

Preferred

Name

N-Methyl-N-(2-phenylethyl)amine

Role

alias

Source

itcmdb_public

Preferred

Name

N-Methyl-N-(2-phenylethyl)amine

Role

alias

Source

TCMBank

Preferred

Name

N-Methyl-N-(2-phenylethyl)amine

Role

alias

Source

HERB_v2

Preferred

Name

N-Methyl-beta-phenylaethylamin [German]

Role

alias

Source

TCMBank

Preferred

Name

N-Methyl-phenethylamine

Role

alias

Source

itcmdb_public

Preferred

Name

N-Methyl-phenethylamine

Role

alias

Source

TCMBank

Preferred

Name

N-Methyl-phenethylamine

Role

alias

Source

HERB_v2

Preferred

Name

N-methyl-2-phenylethanamine

Role

alias

Source

TCMBank

Preferred

Name

NSC 113957

Role

alias

Source

TCMBank

Preferred

Name

PHENETHYLAMINE, N-METHYL-

Role

alias

Source

HERB_v2

Preferred

Name

PHENETHYLAMINE, N-METHYL-

Role

alias

Source

TCMBank

Preferred

Name

PHENETHYLAMINE, N-METHYL-

Role

alias

Source

itcmdb_public

Preferred

Name

SMR000112362

Role

alias

Source

TCMBank

Preferred

Name

WIN 5553

Role

alias

Source

TCMBank

Preferred

Name

WLN: 1M2R

Role

alias

Source

TCMBank

Preferred

Name

alpha-Phenyl-beta-methylaminoethane

Role

alias

Source

TCMBank

Preferred

Name

methyl-(2-phenylethyl)amine

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

1-Phenyl-2-methylamino-aethan1-Phenyl-2-methylamino-aethan [German]1-Phenyl-2-methylaminoethane2AMA-0-0589-08-268625_FLUKABBV-028156BRN 0636347Benzeneethanamine, N-methyl-Benzeneethanamine, N-methyl- (9CI)EINECS 209-632-3M68423_ALDRICHMLS000515893Methyl-phenethyl-amineN-Methyl-.beta.-phenylaethylaminN-Methyl-.beta.-phenylethylamineN-Methyl-2-phenylethanamineN-Methyl-2-phenylethylamineN-Methyl-N-(2-phenylethyl)amineN-Methyl-beta-phenylaethylamin [German]N-Methyl-phenethylamineNSC 113957PHENETHYLAMINE, N-METHYL-SMR000112362WIN 5553WLN: 1M2Ralpha-Phenyl-beta-methylaminoethanemethyl-(2-phenylethyl)amine

Cross References

Trusted external identifiers retained for this final record.

Cas

589-08-2

Herb

HBIN037112

Tcmsp

MOL004465

Sym Map

SMIT06385

Pub Chem

11503

Tcmbank

TCMBANKIN011386

Etcm Ingredient

N-Methylphenethylamine

Itcmdb Generated

ITX-INGREDIENT-D735EEBB8C76

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3

Mol Wt

135.21

Cas Id

589-08-2

Smiles

CNCCC1=CC=CC=C1

Mol Log P

1.4485

Version

v1,v2

In Ch Ikey

SASNBVQSOZSTPD-UHFFFAOYSA-N

Ob Score

18.43918.439111918.439112

Suppress

Num Hdonors

Drug Likeness

0.661

Num Hacceptors

Isomeric Smiles

CNCCC1=CC=CC=C1

Molecule Weight

135.23

Canonical Smiles

CNCCC1=CC=CC=C1

Herb Alias Names

589-08-2N-Methyl-2-phenylethanamineBenzeneethanamine, N-methyl-N-Methyl-2-phenylethylamineN-Methyl-N-(2-phenylethyl)amineMethyl-phenethyl-amineN-Methyl-phenethylamine1-Phenyl-2-methylaminoethanePHENETHYLAMINE, N-METHYL-

Molecular Weight

135.100

Molecular Weight

135.21

Molecular Formula

C9H13N

Molecular Formula

C9H13N

Molecular Formula

C9H13N

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.880

Quantitative Estimate Of Drug Likeness（Qed）

0.661