Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 10Links: 11
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3187
- Core Entity Id
- 6729
- Source Entity Count
- 1
- Preferred Name
- 3,3-dimethylbutylamine
- Name En
- Pubchem Id
- 19709
- Smiles Canonical
- CC(C)(C)CCN
- Molecular Formula
- C6H15N
- Molecular Weight
- 101.1930
- Inchikey
- GPWHFPWZAPOYNO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H15N/c1-6(2,3)4-5-7/h4-5,7H2,1-3H3
- Isomeric Smiles
- CC(C)(C)CCN
- Cas Id
- 15673-00-4
- Ob Score
- 56.6080
- Mol Logp
- 1.3813
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,3-Dimethylbutylamine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,3-Dimethylbutylamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,3-Dimethylbutylamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,3-Dimethylbutylamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,3-dimethylbutylamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,3-dimethylbutylamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,2,2-Trimethylpropylamine
Role
alias
Source
TCMBank
Preferred
No
Name
1-Butanamine, 3,3-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Butanamine, 3,3-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-butanamine, 3,3-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
15673-00-4
Role
alias
Source
HERB_v2
Preferred
No
Name
15673-00-4
Role
alias
Source
TCMBank
Preferred
No
Name
15673-00-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
183113_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
3,3-DIMETHYLBUTANAMINE
Role
alias
Source
TCMBank
Preferred
No
Name
3,3-Dimethyl butylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3-dimethyl-butylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3-dimethylbutan-1-amine
Role
alias
Source
TCMBank
Preferred
No
Name
3,3-dimethylbutan-1-amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3-dimethylbutan-1-amine
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3-dimethylbutyamine
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3-dimethylbutyamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
4PBD4W6TDT
Role
alias
Source
HERB_v2
Preferred
No
Name
4PBD4W6TDT
Role
alias
Source
itcmdb_public
Preferred
No
Name
59367-75-8
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 223-353-4
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 239-749-5
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 239-749-5
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 239-749-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C6H15N/c1-6(2,3)4-5-7/h4-5,7H2,1-3H
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00008201
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00008201
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2,2-Trimethylpropylamine1-Butanamine, 3,3-dimethyl-15673-00-4183113_ALDRICH3,3-DIMETHYLBUTANAMINE3,3-Dimethyl butylamine3,3-dimethyl-butylamine3,3-dimethylbutan-1-amine3,3-dimethylbutyamine4PBD4W6TDT59367-75-8EINECS 223-353-4EINECS 239-749-5InChI=1/C6H15N/c1-6(2,3)4-5-7/h4-5,7H2,1-3HMFCD00008201
Cross References
Trusted external identifiers retained for this final record.
Cas
15673-00-4
Herb
HBIN007184
Tcmsp
MOL004485
Sym Map
SMIT06403
Pub Chem
19709
Tcmbank
TCMBANKIN006243
Etcm Ingredient
3,3-Dimethylbutylamine
Itcmdb Generated
ITX-INGREDIENT-E5C29195A072
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C6H15N/c1-6(2,3)4-5-7/h4-5,7H2,1-3H3
Mol Wt
101.193
Cas Id
15673-00-4
Smiles
CC(C)(C)CCN
Mol Log P
1.3813
Version
v1,v2
In Ch Ikey
GPWHFPWZAPOYNO-UHFFFAOYSA-N
Ob Score
56.60856.60828556.6082853
Suppress
0
Num Hdonors
1
Drug Likeness
0.53
Num Hacceptors
1
Isomeric Smiles
CC(C)(C)CCN
Molecule Weight
101.22
Canonical Smiles
CC(C)(C)CCN
Herb Alias Names
15673-00-43,3-dimethylbutan-1-amine1-Butanamine, 3,3-dimethyl-4PBD4W6TDT3,3-Dimethyl butylamine3,3-dimethyl-butylamineEINECS 239-749-5MFCD000082013,3-dimethylbutyamine
Molecular Weight
101.120
Molecular Weight
101.19
Molecular Formula
C6H15N
Molecular Formula
C6H15N
Molecular Formula
C6H15N
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.093
Quantitative Estimate Of Drug Likeness（Qed）
0.530