Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 7Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2630
- Core Entity Id
- 6111
- Source Entity Count
- 1
- Preferred Name
- (2r)-6-methylheptan-2-amine
- Name En
- Pubchem Id
- 6989209
- Smiles Canonical
- CC(C)CCCC(C)N
- Molecular Formula
- C8H19N
- Molecular Weight
- 129.2470
- Inchikey
- QNIVIMYXGGFTAK-MRVPVSSYSA-N
- Inchi
- InChI=1S/C8H19N/c1-7(2)5-4-6-8(3)9/h7-8H,4-6,9H2,1-3H3/t8-/m1/s1
- Isomeric Smiles
- C[C@H](CCCC(C)C)N
- Cas Id
- 543-82-8
- Ob Score
- 37.2930
- Mol Logp
- 2.1599
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2R)-6-Methylheptan-2-Amine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R)-6-Methylheptan-2-Amine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R)-6-methylheptan-2-amine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2R)-6-methylheptan-2-amine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r)-6-methylheptan-2-amine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r)-6-methylheptan-2-amine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(R)-1,5-Dimethylhexylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-1,5-Dimethylhexylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-2-AMINO-6-METHYLHEPTANE
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-2-AMINO-6-METHYLHEPTANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
70419-11-3
Role
alias
Source
HERB_v2
Preferred
No
Name
70419-11-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 274-599-4
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 274-599-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octodrine, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Octodrine, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
QNIVIMYXGGFTAK-MRVPVSSYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
QNIVIMYXGGFTAK-MRVPVSSYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2248637
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2248637
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-YK5PJX58LQ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-YK5PJX58LQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
YK5PJX58LQ
Role
alias
Source
HERB_v2
Preferred
No
Name
YK5PJX58LQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R)-1,5-dimethylhexyl]amine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(R)-1,5-Dimethylhexylamine(R)-2-AMINO-6-METHYLHEPTANE70419-11-3EINECS 274-599-4Octodrine, (R)-QNIVIMYXGGFTAK-MRVPVSSYSA-NSCHEMBL2248637UNII-YK5PJX58LQYK5PJX58LQ[(1R)-1,5-dimethylhexyl]amine
Cross References
Trusted external identifiers retained for this final record.
Cas
543-82-8
Herb
HBIN006527
Tcmsp
MOL004747
Sym Map
SMIT06607
Pub Chem
6989209
Tcmbank
TCMBANKIN019101
Etcm Ingredient
(2R)-6-methylheptan-2-amine
Itcmdb Generated
ITX-INGREDIENT-A19B88BB07B4
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H19N/c1-7(2)5-4-6-8(3)9/h7-8H,4-6,9H2,1-3H3/t8-/m1/s1
Mol Wt
129.247
Cas Id
543-82-8
Mol Log P
2.1599
Version
v1,v2
In Ch Ikey
QNIVIMYXGGFTAK-MRVPVSSYSA-N
Ob Score
37.29337.2932337.29323003
Suppress
0
Num Hdonors
1
Drug Likeness
0.618
Num Hacceptors
1
Isomeric Smiles
C[C@H](CCCC(C)C)N
Molecule Weight
129.28
Canonical Smiles
CC(C)CCCC(C)N
Herb Alias Names
(R)-1,5-Dimethylhexylamine70419-11-3Octodrine, (R)-YK5PJX58LQEINECS 274-599-4UNII-YK5PJX58LQ(R)-2-AMINO-6-METHYLHEPTANESCHEMBL2248637QNIVIMYXGGFTAK-MRVPVSSYSA-N
Molecular Weight
129.150
Molecular Weight
129.24
Molecular Formula
C8H19N
Molecular Formula
C8H19N
Molecular Formula
C8H19N
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.027
Quantitative Estimate Of Drug Likeness（Qed）
0.618