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

C15H22N2O2 — CID 112579046

IUPAC3-amino-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid
SMILESCC1CCC(Nc2c(N)cccc2C(=O)O)C(C)C1
InChIInChI=1S/C15H22N2O2/c1-9-6-7-13(10(2)8-9)17-14-11(15(18)19)4-3-5-12(14)16/h3-5,9-10,13,17H,6-8,16H2,1-2H3,(H,18,19)
InChIKeyVIZZEAKXXSOMSV-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.20
Rot. Bonds3

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

3-amino-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid (PubChem CID 112579046) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-amino-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid
PubChem CID112579046
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3-amino-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid
SMILESCC1CCC(Nc2c(N)cccc2C(=O)O)C(C)C1
InChIInChI=1S/C15H22N2O2/c1-9-6-7-13(10(2)8-9)17-14-11(15(18)19)4-3-5-12(14)16/h3-5,9-10,13,17H,6-8,16H2,1-2H3,(H,18,19)
InChIKeyVIZZEAKXXSOMSV-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
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

2-N-(2,4-dimethylcyclohexyl)-3-methylbenzene-1,2-diamine
CID 113333774
5-amino-3-chloro-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid
CID 107195984
methyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate
CID 112578793
3-amino-2-(1-azabicyclo[2.2.2]octan-3-ylamino)benzoic acid
CID 112577822
3-N-(2,4-dimethylcyclohexyl)-2-methylbenzene-1,3-diamine
CID 63995449
methyl 3-amino-2-[(2-methylcycloheptyl)amino]benzoate
CID 115935200
2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoic acid
CID 103251979
ethyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate
CID 112578791
2-[(2,3-dimethylcyclopentyl)amino]-3-fluorobenzoic acid
CID 64920642
3-amino-2-(thiolan-3-ylamino)benzoic acid
CID 103064531
3-amino-2-[(3,3-dimethylcyclohexyl)amino]benzoic acid
CID 112579341
ethyl 2-[(2,4-dimethylcyclohexyl)amino]benzoate
CID 64760987

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid?
The IUPAC name of 3-amino-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid (CID 112579046) is 3-amino-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid?
The canonical SMILES for 3-amino-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid is CC1CCC(Nc2c(N)cccc2C(=O)O)C(C)C1.
What is the InChIKey of 3-amino-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid?
The InChIKey is VIZZEAKXXSOMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-9-6-7-13(10(2)8-9)17-14-11(15(18)19)4-3-5-12(14)16/h3-5,9-10,13,17H,6-8,16H2,1-2H3,(H,18,19).
What are the key properties of 3-amino-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid?
3-amino-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid has a molecular weight of 262.35 g/mol, XLogP of 3.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(2,4-dimethylcyclohexyl)amino]benzoic acid is sourced from PubChem (CID 112579046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).