3-amino-2-[(3,3-dimethylcyclohexyl)amino]benzoic acid

C15H22N2O2 — CID 112579341

IUPAC3-amino-2-[(3,3-dimethylcyclohexyl)amino]benzoic acid
SMILESCC1(C)CCCC(Nc2c(N)cccc2C(=O)O)C1
InChIInChI=1S/C15H22N2O2/c1-15(2)8-4-5-10(9-15)17-13-11(14(18)19)6-3-7-12(13)16/h3,6-7,10,17H,4-5,8-9,16H2,1-2H3,(H,18,19)
InChIKeyHZDJNLVHRUYHIX-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.35
Rot. Bonds3

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

3-amino-2-[(3,3-dimethylcyclohexyl)amino]benzoic acid (PubChem CID 112579341) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-amino-2-[(3,3-dimethylcyclohexyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[(3,3-dimethylcyclohexyl)amino]benzoic acid
PubChem CID112579341
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3-amino-2-[(3,3-dimethylcyclohexyl)amino]benzoic acid
SMILESCC1(C)CCCC(Nc2c(N)cccc2C(=O)O)C1
InChIInChI=1S/C15H22N2O2/c1-15(2)8-4-5-10(9-15)17-13-11(14(18)19)6-3-7-12(13)16/h3,6-7,10,17H,4-5,8-9,16H2,1-2H3,(H,18,19)
InChIKeyHZDJNLVHRUYHIX-UHFFFAOYSA-N
XLogP3.35
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Enfenamic Acid
CID 31635
2-(Methylamino)benzoic acid
CID 67069
2-((3-Carboxyphenyl)amino)benzoic acid
CID 97298
N-(3-Methylphenyl)anthranilic acid
CID 85472
Anthranilic acid, N-(p-tert-butylphenyl)-
CID 205081
Benzoic acid, 2-(ethylamino)-
CID 66642
Anthranilic acid, N-(m-acetylphenyl)-
CID 119703
3-(Methylamino)benzoic acid
CID 283841
2-((Phenylmethyl)amino)benzoic acid
CID 81095
2-(4-Methylpiperazin-1-yl)benzoic acid
CID 1120459
2-[(2-Oxo-2-phenylethyl)amino]benzoic acid
CID 583493
2-(Butylamino)benzoic acid
CID 205327

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(3,3-dimethylcyclohexyl)amino]benzoic acid?
The IUPAC name of 3-amino-2-[(3,3-dimethylcyclohexyl)amino]benzoic acid (CID 112579341) is 3-amino-2-[(3,3-dimethylcyclohexyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-2-[(3,3-dimethylcyclohexyl)amino]benzoic acid?
The canonical SMILES for 3-amino-2-[(3,3-dimethylcyclohexyl)amino]benzoic acid is CC1(C)CCCC(Nc2c(N)cccc2C(=O)O)C1.
What is the InChIKey of 3-amino-2-[(3,3-dimethylcyclohexyl)amino]benzoic acid?
The InChIKey is HZDJNLVHRUYHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-15(2)8-4-5-10(9-15)17-13-11(14(18)19)6-3-7-12(13)16/h3,6-7,10,17H,4-5,8-9,16H2,1-2H3,(H,18,19).
What are the key properties of 3-amino-2-[(3,3-dimethylcyclohexyl)amino]benzoic acid?
3-amino-2-[(3,3-dimethylcyclohexyl)amino]benzoic acid has a molecular weight of 262.35 g/mol, XLogP of 3.35, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(3,3-dimethylcyclohexyl)amino]benzoic acid is sourced from PubChem (CID 112579341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).