4-bromo-2-[(1-methylcyclohexyl)methylamino]benzoic acid

C15H20BrNO2 — CID 114095147

IUPAC4-bromo-2-[(1-methylcyclohexyl)methylamino]benzoic acid
SMILESCC1(CNc2cc(Br)ccc2C(=O)O)CCCCC1
InChIInChI=1S/C15H20BrNO2/c1-15(7-3-2-4-8-15)10-17-13-9-11(16)5-6-12(13)14(18)19/h5-6,9,17H,2-4,7-8,10H2,1H3,(H,18,19)
InChIKeyBOSMMOWRLRJEHX-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.53
Rot. Bonds4

About 4-bromo-2-[(1-methylcyclohexyl)methylamino]benzoic acid

4-bromo-2-[(1-methylcyclohexyl)methylamino]benzoic acid (PubChem CID 114095147) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 4-bromo-2-[(1-methylcyclohexyl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(1-methylcyclohexyl)methylamino]benzoic acid
PubChem CID114095147
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name4-bromo-2-[(1-methylcyclohexyl)methylamino]benzoic acid
SMILESCC1(CNc2cc(Br)ccc2C(=O)O)CCCCC1
InChIInChI=1S/C15H20BrNO2/c1-15(7-3-2-4-8-15)10-17-13-9-11(16)5-6-12(13)14(18)19/h5-6,9,17H,2-4,7-8,10H2,1H3,(H,18,19)
InChIKeyBOSMMOWRLRJEHX-UHFFFAOYSA-N
XLogP4.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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-[(1-methylcyclohexyl)methylamino]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-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 114907382
4-bromo-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
CID 114907469
5-methyl-2-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 63830331
2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-4-bromobenzoic acid
CID 115437697
4-bromo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
CID 64686873
2-methyl-4-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 81281566
2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-bromobenzoic acid
CID 115435155
4-bromo-2-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenecarbothioamide
CID 107164143
2-chloro-4-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 63830913
4-bromo-N-[(1-methylcyclopentyl)methyl]-2-nitroaniline
CID 55261407
2,5-dibromo-N-[(1-methylcyclopentyl)methyl]benzamide
CID 114372364
4-bromo-2-[(2-methylpiperidine-2-carbonyl)amino]benzoic acid
CID 104596607

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1-methylcyclohexyl)methylamino]benzoic acid?
The IUPAC name of 4-bromo-2-[(1-methylcyclohexyl)methylamino]benzoic acid (CID 114095147) is 4-bromo-2-[(1-methylcyclohexyl)methylamino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(1-methylcyclohexyl)methylamino]benzoic acid?
The canonical SMILES for 4-bromo-2-[(1-methylcyclohexyl)methylamino]benzoic acid is CC1(CNc2cc(Br)ccc2C(=O)O)CCCCC1.
What is the InChIKey of 4-bromo-2-[(1-methylcyclohexyl)methylamino]benzoic acid?
The InChIKey is BOSMMOWRLRJEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-15(7-3-2-4-8-15)10-17-13-9-11(16)5-6-12(13)14(18)19/h5-6,9,17H,2-4,7-8,10H2,1H3,(H,18,19).
What are the key properties of 4-bromo-2-[(1-methylcyclohexyl)methylamino]benzoic acid?
4-bromo-2-[(1-methylcyclohexyl)methylamino]benzoic acid has a molecular weight of 326.23 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1-methylcyclohexyl)methylamino]benzoic acid is sourced from PubChem (CID 114095147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).