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

C15H20BrNO2 — CID 107282136

IUPAC2-bromo-4-[(3,4-dimethylcyclohexyl)amino]benzoic acid
SMILESCC1CCC(Nc2ccc(C(=O)O)c(Br)c2)CC1C
InChIInChI=1S/C15H20BrNO2/c1-9-3-4-11(7-10(9)2)17-12-5-6-13(15(18)19)14(16)8-12/h5-6,8-11,17H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyULHMCDAXJZTXAB-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.38
Rot. Bonds3

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

2-bromo-4-[(3,4-dimethylcyclohexyl)amino]benzoic acid (PubChem CID 107282136) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 2-bromo-4-[(3,4-dimethylcyclohexyl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-4-[(3,4-dimethylcyclohexyl)amino]benzoic acid
PubChem CID107282136
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name2-bromo-4-[(3,4-dimethylcyclohexyl)amino]benzoic acid
SMILESCC1CCC(Nc2ccc(C(=O)O)c(Br)c2)CC1C
InChIInChI=1S/C15H20BrNO2/c1-9-3-4-11(7-10(9)2)17-12-5-6-13(15(18)19)14(16)8-12/h5-6,8-11,17H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyULHMCDAXJZTXAB-UHFFFAOYSA-N
XLogP4.38
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 ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3,4-dimethylcyclohexyl)amino]-2-methylbenzoic acid
CID 81282708
4-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoic acid
CID 115485504
4-bromo-N-(3,4-dimethylcyclohexyl)-3-nitroaniline
CID 79768143
2-methyl-4-[(3-methylcyclopentyl)amino]benzoic acid
CID 114541219
2-bromo-N-(3,4-dimethylcyclohexyl)-4-fluorobenzamide
CID 64741558
2-bromo-4-[(2,2-dimethylcyclopropyl)amino]benzoic acid
CID 107281793
2-chloro-4-[(3-methylcyclopentyl)amino]benzoic acid
CID 114541224
methyl 5-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoate
CID 64734532
[4-[(3,4-dimethylcyclohexyl)amino]phenyl]urea
CID 64744825
N-(3,4-dimethylcyclohexyl)-3,5-dimethylaniline
CID 64731599
4-bromo-N-(3,4-dimethylcyclohexyl)-3,5-dimethylaniline
CID 107571712
1-N-(3,4-dimethylcyclohexyl)-4-methylbenzene-1,3-diamine
CID 64738718

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(3,4-dimethylcyclohexyl)amino]benzoic acid?
The IUPAC name of 2-bromo-4-[(3,4-dimethylcyclohexyl)amino]benzoic acid (CID 107282136) is 2-bromo-4-[(3,4-dimethylcyclohexyl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-4-[(3,4-dimethylcyclohexyl)amino]benzoic acid?
The canonical SMILES for 2-bromo-4-[(3,4-dimethylcyclohexyl)amino]benzoic acid is CC1CCC(Nc2ccc(C(=O)O)c(Br)c2)CC1C.
What is the InChIKey of 2-bromo-4-[(3,4-dimethylcyclohexyl)amino]benzoic acid?
The InChIKey is ULHMCDAXJZTXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-9-3-4-11(7-10(9)2)17-12-5-6-13(15(18)19)14(16)8-12/h5-6,8-11,17H,3-4,7H2,1-2H3,(H,18,19).
What are the key properties of 2-bromo-4-[(3,4-dimethylcyclohexyl)amino]benzoic acid?
2-bromo-4-[(3,4-dimethylcyclohexyl)amino]benzoic acid has a molecular weight of 326.23 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(3,4-dimethylcyclohexyl)amino]benzoic acid is sourced from PubChem (CID 107282136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).