2-amino-3-[(2-methylcyclohexyl)amino]benzoic acid

C14H20N2O2 — CID 113332467

IUPAC2-amino-3-[(2-methylcyclohexyl)amino]benzoic acid
SMILESCC1CCCCC1Nc1cccc(C(=O)O)c1N
InChIInChI=1S/C14H20N2O2/c1-9-5-2-3-7-11(9)16-12-8-4-6-10(13(12)15)14(17)18/h4,6,8-9,11,16H,2-3,5,7,15H2,1H3,(H,17,18)
InChIKeyQQIGQWNQDKOUJW-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.96
Rot. Bonds3

About 2-amino-3-[(2-methylcyclohexyl)amino]benzoic acid

2-amino-3-[(2-methylcyclohexyl)amino]benzoic acid (PubChem CID 113332467) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-amino-3-[(2-methylcyclohexyl)amino]benzoic acid.

Molecular Properties

Compound Name2-amino-3-[(2-methylcyclohexyl)amino]benzoic acid
PubChem CID113332467
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-amino-3-[(2-methylcyclohexyl)amino]benzoic acid
SMILESCC1CCCCC1Nc1cccc(C(=O)O)c1N
InChIInChI=1S/C14H20N2O2/c1-9-5-2-3-7-11(9)16-12-8-4-6-10(13(12)15)14(17)18/h4,6,8-9,11,16H,2-3,5,7,15H2,1H3,(H,17,18)
InChIKeyQQIGQWNQDKOUJW-UHFFFAOYSA-N
XLogP2.96
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[(2-methylcyclopentyl)amino]benzoic acid
CID 65043898
ethyl 2-amino-3-[(2,3-dimethylcyclohexyl)amino]benzoate
CID 115544443
2-methyl-3-[(2-methylcyclopentyl)carbamoylamino]benzoic acid
CID 63279678
methyl 2-[(2-methylcyclopentyl)amino]benzoate
CID 65046829
methyl 2-amino-3-[(2-methylcyclopropyl)amino]benzoate
CID 115545871
4-bromo-2-[(2-methylcycloheptyl)amino]benzoic acid
CID 114907423
ethyl 2-amino-3-[(2-ethylcyclohexyl)amino]benzoate
CID 115545224
2-amino-3-(thiolan-3-ylamino)benzoic acid
CID 103064516
methyl 3-amino-2-[(2-methylcycloheptyl)amino]benzoate
CID 115935200
2,4-difluoro-5-[(2-methylcyclopentyl)amino]benzoic acid
CID 65043851
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate
CID 46815202
2-methyl-3-[(2,4,4-trimethylcyclohexyl)amino]benzoic acid
CID 81320631

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-methylcyclohexyl)amino]benzoic acid?
The IUPAC name of 2-amino-3-[(2-methylcyclohexyl)amino]benzoic acid (CID 113332467) is 2-amino-3-[(2-methylcyclohexyl)amino]benzoic acid.
What is the SMILES notation for 2-amino-3-[(2-methylcyclohexyl)amino]benzoic acid?
The canonical SMILES for 2-amino-3-[(2-methylcyclohexyl)amino]benzoic acid is CC1CCCCC1Nc1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-[(2-methylcyclohexyl)amino]benzoic acid?
The InChIKey is QQIGQWNQDKOUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-9-5-2-3-7-11(9)16-12-8-4-6-10(13(12)15)14(17)18/h4,6,8-9,11,16H,2-3,5,7,15H2,1H3,(H,17,18).
What are the key properties of 2-amino-3-[(2-methylcyclohexyl)amino]benzoic acid?
2-amino-3-[(2-methylcyclohexyl)amino]benzoic acid has a molecular weight of 248.33 g/mol, XLogP of 2.96, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-methylcyclohexyl)amino]benzoic acid is sourced from PubChem (CID 113332467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).