2-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]benzoic acid

C17H25NO2 — CID 81320631

IUPAC2-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]benzoic acid
SMILESCc1c(NC2CCC(C)(C)CC2C)cccc1C(=O)O
InChIInChI=1S/C17H25NO2/c1-11-10-17(3,4)9-8-14(11)18-15-7-5-6-13(12(15)2)16(19)20/h5-7,11,14,18H,8-10H2,1-4H3,(H,19,20)
InChIKeyKPSHQXSFZMCIDG-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.32
Rot. Bonds3

About 2-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]benzoic acid

2-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]benzoic acid (PubChem CID 81320631) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 2-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]benzoic acid
PubChem CID81320631
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name2-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]benzoic acid
SMILESCc1c(NC2CCC(C)(C)CC2C)cccc1C(=O)O
InChIInChI=1S/C17H25NO2/c1-11-10-17(3,4)9-8-14(11)18-15-7-5-6-13(12(15)2)16(19)20/h5-7,11,14,18H,8-10H2,1-4H3,(H,19,20)
InChIKeyKPSHQXSFZMCIDG-UHFFFAOYSA-N
XLogP4.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-[(2-methylcyclopentyl)amino]benzoic acid
CID 65043898
2-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]benzenesulfonamide
CID 81303161
N-methyl-2-[2-[(2,4,4-trimethylcyclohexyl)amino]phenyl]acetamide
CID 81302728
2-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline
CID 81320457
2-methyl-N-(2,4,4-trimethylcyclohexyl)pyridin-3-amine
CID 81320891
3-(cyclohexylamino)-2-methylbenzoic acid
CID 43737301
3-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-methylbenzoic acid
CID 105364227
2-amino-3-[(2-methylcyclohexyl)amino]benzoic acid
CID 113332467
3-[(2,4,4-trimethylcyclohexyl)amino]benzamide
CID 81321097
2-fluoro-5-methyl-N-(2,4,4-trimethylcyclohexyl)aniline
CID 81320855
2-methyl-3-[(2-methylcyclopentyl)carbamoylamino]benzoic acid
CID 63279678
3-[(4-ethylcyclohexyl)amino]-2-methylbenzoic acid
CID 43737246

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]benzoic acid?
The IUPAC name of 2-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]benzoic acid (CID 81320631) is 2-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]benzoic acid.
What is the SMILES notation for 2-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]benzoic acid?
The canonical SMILES for 2-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]benzoic acid is Cc1c(NC2CCC(C)(C)CC2C)cccc1C(=O)O.
What is the InChIKey of 2-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]benzoic acid?
The InChIKey is KPSHQXSFZMCIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-11-10-17(3,4)9-8-14(11)18-15-7-5-6-13(12(15)2)16(19)20/h5-7,11,14,18H,8-10H2,1-4H3,(H,19,20).
What are the key properties of 2-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]benzoic acid?
2-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]benzoic acid has a molecular weight of 275.39 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]benzoic acid is sourced from PubChem (CID 81320631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).