4-[(benzylamino)methyl]-1-methylcyclohexane-1-carboxylic acid

C16H23NO2 — CID 90015837

IUPAC4-[(benzylamino)methyl]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(CNCc2ccccc2)CC1
InChIInChI=1S/C16H23NO2/c1-16(15(18)19)9-7-14(8-10-16)12-17-11-13-5-3-2-4-6-13/h2-6,14,17H,7-12H2,1H3,(H,18,19)
InChIKeyXNPVZWVLRUIMNU-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.06
Rot. Bonds5

About 4-[(benzylamino)methyl]-1-methylcyclohexane-1-carboxylic acid

4-[(benzylamino)methyl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 90015837) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 4-[(benzylamino)methyl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(benzylamino)methyl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID90015837
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name4-[(benzylamino)methyl]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(CNCc2ccccc2)CC1
InChIInChI=1S/C16H23NO2/c1-16(15(18)19)9-7-14(8-10-16)12-17-11-13-5-3-2-4-6-13/h2-6,14,17H,7-12H2,1H3,(H,18,19)
InChIKeyXNPVZWVLRUIMNU-UHFFFAOYSA-N
XLogP3.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-1-cyclobutylmethanamine;methanol
CID 170726729
benzaldehyde;N-benzyl-1-cyclopropylmethanamine
CID 158539783
4-(dibenzylamino)-1-methylcyclohexane-1-carboxylic acid
CID 171314831
[4-[(benzylamino)methyl]cyclohexyl] butanoate
CID 91414149
ethyl 4-(benzylamino)-1-methylcyclohexane-1-carboxylate
CID 118993829
dimethyl (4R)-3-[(benzylamino)methyl]-4-(iodomethyl)cyclopentane-1,1-dicarboxylate
CID 102056475
1-[(benzylamino)methyl]-4-ethylcyclohexan-1-ol
CID 62772640
tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate
CID 53415255
N-benzyl-1-(4-phenylmethoxycyclohexyl)methanamine;hydrochloride
CID 171784857
(3S)-3-[(benzylamino)methyl]-1-tert-butylpyrrolidin-1-ium-1-carboxylic acid
CID 71270742
4-[(benzylamino)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 71255191
N-benzyl-1-[(3S)-pyrrolidin-3-yl]methanamine
CID 10726362

Frequently Asked Questions

What is the IUPAC name of 4-[(benzylamino)methyl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(benzylamino)methyl]-1-methylcyclohexane-1-carboxylic acid (CID 90015837) is 4-[(benzylamino)methyl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(benzylamino)methyl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(benzylamino)methyl]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(CNCc2ccccc2)CC1.
What is the InChIKey of 4-[(benzylamino)methyl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is XNPVZWVLRUIMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-16(15(18)19)9-7-14(8-10-16)12-17-11-13-5-3-2-4-6-13/h2-6,14,17H,7-12H2,1H3,(H,18,19).
What are the key properties of 4-[(benzylamino)methyl]-1-methylcyclohexane-1-carboxylic acid?
4-[(benzylamino)methyl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 261.36 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(benzylamino)methyl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 90015837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).