Relationship Network
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Herb: 1Ingredient: 1Target: 13Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27729
- Core Entity Id
- 34003
- Source Entity Count
- 1
- Preferred Name
- N-methylhomoveratrylamine
- Name En
- Pubchem Id
- 77039
- Smiles Canonical
- CNCCC1=CC(=C(C=C1)OC)OC
- Molecular Formula
- C11H17NO2
- Molecular Weight
- 195.2620
- Inchikey
- HNJWKRMESUMDQE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H17NO2/c1-12-7-6-9-4-5-10(13-2)11(8-9)14-3/h4-5,8,12H,6-7H2,1-3H3
- Isomeric Smiles
- CNCCC1=CC(=C(C=C1)OC)OC
- Cas Id
- 3490-06-0
- Ob Score
- 84.6950
- Mol Logp
- 1.4657
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-Methylhomoveratrylamine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
N-Methylhomoveratrylamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-Methylhomoveratrylamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-Methylhomoveratrylamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N-methylhomoveratrylamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-methylhomoveratrylamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-(3,4-Dimethoxyphenyl)-N-methylethylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-Dimethoxyphenyl)-N-methylethylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-N-methylethanamine
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-N-methylethanamine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-N-methylethanamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dimethoxyphenyl)ethyl-methyl-amine
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dimethoxy-N-methylphenethylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-Dimethoxy-N-methylphenethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dimethoxy-N-methylphenethylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
334774_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
3490-06-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
3490-06-0
Role
alias
Source
HERB_v2
Preferred
No
Name
3490-06-0
Role
alias
Source
TCMBank
Preferred
No
Name
5H5ZH95EHG
Role
alias
Source
HERB_v2
Preferred
No
Name
5H5ZH95EHG
Role
alias
Source
itcmdb_public
Preferred
No
Name
AE-641/00586031
Role
alias
Source
TCMBank
Preferred
No
Name
BB_SC-2885
Role
alias
Source
TCMBank
Preferred
No
Name
Benzeneethanamine, 3,4-dimethoxy-N-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzeneethanamine, 3,4-dimethoxy-N-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzeneethanamine, 3,4-dimethoxy-N-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 222-483-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 222-483-9
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 222-483-9
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000516034
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 187772
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 187772
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 187772
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000112502
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-5H5ZH95EHG
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-5H5ZH95EHG
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(3,4-Dimethoxyphenyl)-N-methylethylamine2-(3,4-dimethoxyphenyl)-N-methylethanamine2-(3,4-dimethoxyphenyl)ethyl-methyl-amine3,4-Dimethoxy-N-methylphenethylamine334774_ALDRICH3490-06-05H5ZH95EHGAE-641/00586031BB_SC-2885Benzeneethanamine, 3,4-dimethoxy-N-methyl-EINECS 222-483-9MLS000516034NSC 187772SMR000112502UNII-5H5ZH95EHG
Cross References
Trusted external identifiers retained for this final record.
Cas
3490-06-0
Herb
HBIN037094
Npass
NPC298486
Tcmsp
MOL004754
Sym Map
SMIT06613
Pub Chem
77039
Tcmbank
TCMBANKIN035353
Etcm Ingredient
N-Methylhomoveratrylamine
Itcmdb Generated
ITX-INGREDIENT-DEF2082ACCCC
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C11H17NO2/c1-12-7-6-9-4-5-10(13-2)11(8-9)14-3/h4-5,8,12H,6-7H2,1-3H3
Mol Wt
195.262
Cas Id
3490-06-0
Smiles
CNCCC1=CC(=C(C=C1)OC)OC
Mol Log P
1.4657
Version
v1,v2
In Ch Ikey
HNJWKRMESUMDQE-UHFFFAOYSA-N
Ob Score
84.69584.69543484.69543443
Suppress
0
Num Hdonors
1
Drug Likeness
0.771
Num Hacceptors
3
Isomeric Smiles
CNCCC1=CC(=C(C=C1)OC)OC
Molecule Weight
195.29
Canonical Smiles
CNCCC1=CC(=C(C=C1)OC)OC
Herb Alias Names
3490-06-02-(3,4-Dimethoxyphenyl)-N-methylethylamine2-(3,4-dimethoxyphenyl)-N-methylethanamine3,4-Dimethoxy-N-methylphenethylamineUNII-5H5ZH95EHGBenzeneethanamine, 3,4-dimethoxy-N-methyl-5H5ZH95EHGEINECS 222-483-9NSC 187772
Molecular Weight
195.130
Molecular Weight
195.26
Molecular Formula
C11H17NO2
Molecular Formula
C11H17NO2
Molecular Formula
C11H17NO2
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.673
Quantitative Estimate Of Drug Likeness（Qed）
0.771