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

C16H23NO2 — CID 81282708

IUPAC4-[(3,4-dimethylcyclohexyl)amino]-2-methylbenzoic acid
SMILESCc1cc(NC2CCC(C)C(C)C2)ccc1C(=O)O
InChIInChI=1S/C16H23NO2/c1-10-4-5-13(8-11(10)2)17-14-6-7-15(16(18)19)12(3)9-14/h6-7,9-11,13,17H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyFBJUPERTLBHTID-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.93
Rot. Bonds3

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

4-[(3,4-dimethylcyclohexyl)amino]-2-methylbenzoic acid (PubChem CID 81282708) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-[(3,4-dimethylcyclohexyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(3,4-dimethylcyclohexyl)amino]-2-methylbenzoic acid
PubChem CID81282708
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name4-[(3,4-dimethylcyclohexyl)amino]-2-methylbenzoic acid
SMILESCc1cc(NC2CCC(C)C(C)C2)ccc1C(=O)O
InChIInChI=1S/C16H23NO2/c1-10-4-5-13(8-11(10)2)17-14-6-7-15(16(18)19)12(3)9-14/h6-7,9-11,13,17H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyFBJUPERTLBHTID-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 4-[(3,4-dimethylcyclohexyl)amino]-2-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

Related Compounds

2-methyl-4-[(3-methylcyclopentyl)amino]benzoic acid
CID 114541219
4-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoic acid
CID 115485504
2-bromo-4-[(3,4-dimethylcyclohexyl)amino]benzoic acid
CID 107282136
4-[(3-ethylsulfanylcyclopentyl)amino]-2-methylbenzoic acid
CID 114123569
4-[(1,1-dioxothian-4-yl)amino]-2-methylbenzoic acid
CID 81282018
2-methyl-4-(oxolan-3-ylamino)benzoic acid
CID 81281891
1-N-(3,4-dimethylcyclohexyl)-4-methylbenzene-1,3-diamine
CID 64738718
2-chloro-4-[(3-methylcyclopentyl)amino]benzoic acid
CID 114541224
4-[(1,1-dioxothian-3-yl)amino]-2-methylbenzoic acid
CID 81282203
methyl 5-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoate
CID 64734532
4-bromo-N-(3,4-dimethylcyclohexyl)-3,5-dimethylaniline
CID 107571712
[4-[(3,4-dimethylcyclohexyl)amino]phenyl]urea
CID 64744825

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethylcyclohexyl)amino]-2-methylbenzoic acid?
The IUPAC name of 4-[(3,4-dimethylcyclohexyl)amino]-2-methylbenzoic acid (CID 81282708) is 4-[(3,4-dimethylcyclohexyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(3,4-dimethylcyclohexyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 4-[(3,4-dimethylcyclohexyl)amino]-2-methylbenzoic acid is Cc1cc(NC2CCC(C)C(C)C2)ccc1C(=O)O.
What is the InChIKey of 4-[(3,4-dimethylcyclohexyl)amino]-2-methylbenzoic acid?
The InChIKey is FBJUPERTLBHTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-10-4-5-13(8-11(10)2)17-14-6-7-15(16(18)19)12(3)9-14/h6-7,9-11,13,17H,4-5,8H2,1-3H3,(H,18,19).
What are the key properties of 4-[(3,4-dimethylcyclohexyl)amino]-2-methylbenzoic acid?
4-[(3,4-dimethylcyclohexyl)amino]-2-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 4-[(3,4-dimethylcyclohexyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 81282708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).