1-(benzylamino)-3,5-dimethylcyclohexane-1-carboxylic acid

C16H23NO2 — CID 64752274

IUPAC1-(benzylamino)-3,5-dimethylcyclohexane-1-carboxylic acid
SMILESCC1CC(C)CC(NCc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C16H23NO2/c1-12-8-13(2)10-16(9-12,15(18)19)17-11-14-6-4-3-5-7-14/h3-7,12-13,17H,8-11H2,1-2H3,(H,18,19)
InChIKeyLHYCWIJECYATPN-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.06
Rot. Bonds4

About 1-(benzylamino)-3,5-dimethylcyclohexane-1-carboxylic acid

1-(benzylamino)-3,5-dimethylcyclohexane-1-carboxylic acid (PubChem CID 64752274) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 1-(benzylamino)-3,5-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(benzylamino)-3,5-dimethylcyclohexane-1-carboxylic acid
PubChem CID64752274
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name1-(benzylamino)-3,5-dimethylcyclohexane-1-carboxylic acid
SMILESCC1CC(C)CC(NCc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C16H23NO2/c1-12-8-13(2)10-16(9-12,15(18)19)17-11-14-6-4-3-5-7-14/h3-7,12-13,17H,8-11H2,1-2H3,(H,18,19)
InChIKeyLHYCWIJECYATPN-UHFFFAOYSA-N
XLogP3.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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

Analyze 1-(benzylamino)-3,5-dimethylcyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)-3,5-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(benzylamino)-3,5-dimethylcyclohexane-1-carboxylic acid (CID 64752274) is 1-(benzylamino)-3,5-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(benzylamino)-3,5-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(benzylamino)-3,5-dimethylcyclohexane-1-carboxylic acid is CC1CC(C)CC(NCc2ccccc2)(C(=O)O)C1.
What is the InChIKey of 1-(benzylamino)-3,5-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is LHYCWIJECYATPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-8-13(2)10-16(9-12,15(18)19)17-11-14-6-4-3-5-7-14/h3-7,12-13,17H,8-11H2,1-2H3,(H,18,19).
What are the key properties of 1-(benzylamino)-3,5-dimethylcyclohexane-1-carboxylic acid?
1-(benzylamino)-3,5-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 261.36 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)-3,5-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 64752274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).