2-[1-(aminomethyl)-4-propylcyclohexyl]acetic acid;hydrochloride

C12H24ClNO2 — CID 142651659

IUPAC2-[1-(aminomethyl)-4-propylcyclohexyl]acetic acid;hydrochloride
SMILESCCCC1CCC(CN)(CC(=O)O)CC1.Cl
InChIInChI=1S/C12H23NO2.ClH/c1-2-3-10-4-6-12(9-13,7-5-10)8-11(14)15;/h10H,2-9,13H2,1H3,(H,14,15);1H
InChIKeyCCVRKZXBOLVGEO-UHFFFAOYSA-N
MW249.78 g/mol
LogP2.82
Rot. Bonds5

About 2-[1-(aminomethyl)-4-propylcyclohexyl]acetic acid;hydrochloride

2-[1-(aminomethyl)-4-propylcyclohexyl]acetic acid;hydrochloride (PubChem CID 142651659) has the molecular formula C12H24ClNO2 and a molecular weight of 249.78 g/mol. Its IUPAC name is 2-[1-(aminomethyl)-4-propylcyclohexyl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[1-(aminomethyl)-4-propylcyclohexyl]acetic acid;hydrochloride
PubChem CID142651659
Molecular FormulaC12H24ClNO2
Molecular Weight249.78 g/mol
Exact Mass249.15
IUPAC Name2-[1-(aminomethyl)-4-propylcyclohexyl]acetic acid;hydrochloride
SMILESCCCC1CCC(CN)(CC(=O)O)CC1.Cl
InChIInChI=1S/C12H23NO2.ClH/c1-2-3-10-4-6-12(9-13,7-5-10)8-11(14)15;/h10H,2-9,13H2,1H3,(H,14,15);1H
InChIKeyCCVRKZXBOLVGEO-UHFFFAOYSA-N
XLogP2.82
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.78
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Gabapentin
CID 3446
1-(Aminomethyl)cyclohexaneacetate
CID 6919078
Gabapentin hydrochloride
CID 6453919
2-(1-(Aminomethyl)-3-ethylcyclopentyl)acetic acid
CID 21879702
2-(1-(Aminomethyl)-3-butylcyclopentyl)acetic acid
CID 46227565
4-Amino-3-cyclohexylbutanoic acid
CID 3627275
2-[1-(Aminomethyl)-3-methylcyclopentyl]acetic acid
CID 9793968
2-[(1S,3R)-1-(aminomethyl)-3-methylcyclohexyl]acetic acid;hydrochloride
CID 9794482
2-((1S,3R)-1-(aminomethyl)-3-methylcyclopentyl)acetic acid
CID 9815345
2-((1R,3R)-1-(aminomethyl)-3-methylcyclopentyl)acetic acid
CID 9942502
rac-2-((3R,5S)-1-(Aminomethyl)-3,5-dimethylcyclohexyl)acetic acid hydrochloride, AldrichCPR
CID 45260319
2-[1-(Aminomethyl)-4-methylcyclohexyl]acetic acid;hydrochloride
CID 45264293

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)-4-propylcyclohexyl]acetic acid;hydrochloride?
The IUPAC name of 2-[1-(aminomethyl)-4-propylcyclohexyl]acetic acid;hydrochloride (CID 142651659) is 2-[1-(aminomethyl)-4-propylcyclohexyl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[1-(aminomethyl)-4-propylcyclohexyl]acetic acid;hydrochloride?
The canonical SMILES for 2-[1-(aminomethyl)-4-propylcyclohexyl]acetic acid;hydrochloride is CCCC1CCC(CN)(CC(=O)O)CC1.Cl.
What is the InChIKey of 2-[1-(aminomethyl)-4-propylcyclohexyl]acetic acid;hydrochloride?
The InChIKey is CCVRKZXBOLVGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2.ClH/c1-2-3-10-4-6-12(9-13,7-5-10)8-11(14)15;/h10H,2-9,13H2,1H3,(H,14,15);1H.
What are the key properties of 2-[1-(aminomethyl)-4-propylcyclohexyl]acetic acid;hydrochloride?
2-[1-(aminomethyl)-4-propylcyclohexyl]acetic acid;hydrochloride has a molecular weight of 249.78 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)-4-propylcyclohexyl]acetic acid;hydrochloride is sourced from PubChem (CID 142651659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).