4-bromo-2-[(2-methylcycloheptyl)amino]benzoic acid

C15H20BrNO2 — CID 114907423

IUPAC4-bromo-2-[(2-methylcycloheptyl)amino]benzoic acid
SMILESCC1CCCCCC1Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C15H20BrNO2/c1-10-5-3-2-4-6-13(10)17-14-9-11(16)7-8-12(14)15(18)19/h7-10,13,17H,2-6H2,1H3,(H,18,19)
InChIKeyZZKPTKKJKLDZSP-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.53
Rot. Bonds3

About 4-bromo-2-[(2-methylcycloheptyl)amino]benzoic acid

4-bromo-2-[(2-methylcycloheptyl)amino]benzoic acid (PubChem CID 114907423) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 4-bromo-2-[(2-methylcycloheptyl)amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(2-methylcycloheptyl)amino]benzoic acid
PubChem CID114907423
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name4-bromo-2-[(2-methylcycloheptyl)amino]benzoic acid
SMILESCC1CCCCCC1Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C15H20BrNO2/c1-10-5-3-2-4-6-13(10)17-14-9-11(16)7-8-12(14)15(18)19/h7-10,13,17H,2-6H2,1H3,(H,18,19)
InChIKeyZZKPTKKJKLDZSP-UHFFFAOYSA-N
XLogP4.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-bromo-2-[(2-methylcycloheptyl)amino]benzoic 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

4-bromo-2-[(2-methylcyclopropyl)amino]benzoic acid
CID 114907267
2-(5-bromo-2-carbamoylanilino)cyclohexane-1-carboxylic acid
CID 114901058
5-bromo-N-(2-methylcyclohexyl)-2-nitroaniline
CID 65341912
4-bromo-N-(2-methylcycloheptyl)-2-sulfanylbenzamide
CID 107031479
4-bromo-2-hydroxy-N-(2-methylcyclohexyl)benzamide
CID 63524339
2-amino-3-[(2-methylcyclohexyl)amino]benzoic acid
CID 113332467
2,4-difluoro-5-[(2-methylcyclopentyl)amino]benzoic acid
CID 65043851
2-[[(1S,2S)-2-methylcyclohexyl]amino]-5-nitrobenzoic acid
CID 29036587
2-methyl-3-[(2-methylcyclopentyl)amino]benzoic acid
CID 65043898
4-bromo-2-[[cyclopentyl(methyl)carbamoyl]amino]benzoic acid
CID 61193976
4-bromo-2-(methylamino)benzoic acid
CID 13384102
4-bromo-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 79181856

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2-methylcycloheptyl)amino]benzoic acid?
The IUPAC name of 4-bromo-2-[(2-methylcycloheptyl)amino]benzoic acid (CID 114907423) is 4-bromo-2-[(2-methylcycloheptyl)amino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(2-methylcycloheptyl)amino]benzoic acid?
The canonical SMILES for 4-bromo-2-[(2-methylcycloheptyl)amino]benzoic acid is CC1CCCCCC1Nc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[(2-methylcycloheptyl)amino]benzoic acid?
The InChIKey is ZZKPTKKJKLDZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-10-5-3-2-4-6-13(10)17-14-9-11(16)7-8-12(14)15(18)19/h7-10,13,17H,2-6H2,1H3,(H,18,19).
What are the key properties of 4-bromo-2-[(2-methylcycloheptyl)amino]benzoic acid?
4-bromo-2-[(2-methylcycloheptyl)amino]benzoic acid has a molecular weight of 326.23 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2-methylcycloheptyl)amino]benzoic acid is sourced from PubChem (CID 114907423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).