3-[(2,6-dimethylcyclohexyl)amino]-4-methylbenzoic acid

C16H23NO2 — CID 43727451

IUPAC3-[(2,6-dimethylcyclohexyl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC1C(C)CCCC1C
InChIInChI=1S/C16H23NO2/c1-10-7-8-13(16(18)19)9-14(10)17-15-11(2)5-4-6-12(15)3/h7-9,11-12,15,17H,4-6H2,1-3H3,(H,18,19)
InChIKeyJRVFSUTWDCUFQV-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.93
Rot. Bonds3

About 3-[(2,6-dimethylcyclohexyl)amino]-4-methylbenzoic acid

3-[(2,6-dimethylcyclohexyl)amino]-4-methylbenzoic acid (PubChem CID 43727451) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-[(2,6-dimethylcyclohexyl)amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2,6-dimethylcyclohexyl)amino]-4-methylbenzoic acid
PubChem CID43727451
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name3-[(2,6-dimethylcyclohexyl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC1C(C)CCCC1C
InChIInChI=1S/C16H23NO2/c1-10-7-8-13(16(18)19)9-14(10)17-15-11(2)5-4-6-12(15)3/h7-9,11-12,15,17H,4-6H2,1-3H3,(H,18,19)
InChIKeyJRVFSUTWDCUFQV-UHFFFAOYSA-N
XLogP3.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[(2,6-dimethylcyclohexyl)amino]-4-methylbenzoic 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 3-[(2,6-dimethylcyclohexyl)amino]-4-methylbenzoic acid?
The IUPAC name of 3-[(2,6-dimethylcyclohexyl)amino]-4-methylbenzoic acid (CID 43727451) is 3-[(2,6-dimethylcyclohexyl)amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(2,6-dimethylcyclohexyl)amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(2,6-dimethylcyclohexyl)amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC1C(C)CCCC1C.
What is the InChIKey of 3-[(2,6-dimethylcyclohexyl)amino]-4-methylbenzoic acid?
The InChIKey is JRVFSUTWDCUFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-10-7-8-13(16(18)19)9-14(10)17-15-11(2)5-4-6-12(15)3/h7-9,11-12,15,17H,4-6H2,1-3H3,(H,18,19).
What are the key properties of 3-[(2,6-dimethylcyclohexyl)amino]-4-methylbenzoic acid?
3-[(2,6-dimethylcyclohexyl)amino]-4-methylbenzoic acid has a molecular weight of 261.37 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethylcyclohexyl)amino]-4-methylbenzoic acid is sourced from PubChem (CID 43727451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).