3-bromo-4-[(3-chlorophenyl)methyl-methylamino]benzoic acid

C15H13BrClNO2 — CID 82800905

IUPAC3-bromo-4-[(3-chlorophenyl)methyl-methylamino]benzoic acid
SMILESCN(Cc1cccc(Cl)c1)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C15H13BrClNO2/c1-18(9-10-3-2-4-12(17)7-10)14-6-5-11(15(19)20)8-13(14)16/h2-8H,9H2,1H3,(H,19,20)
InChIKeyYBMBYISZLUMSBL-UHFFFAOYSA-N
MW354.63 g/mol
LogP4.44
Rot. Bonds4

About 3-bromo-4-[(3-chlorophenyl)methyl-methylamino]benzoic acid

3-bromo-4-[(3-chlorophenyl)methyl-methylamino]benzoic acid (PubChem CID 82800905) has the molecular formula C15H13BrClNO2 and a molecular weight of 354.63 g/mol. Its IUPAC name is 3-bromo-4-[(3-chlorophenyl)methyl-methylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(3-chlorophenyl)methyl-methylamino]benzoic acid
PubChem CID82800905
Molecular FormulaC15H13BrClNO2
Molecular Weight354.63 g/mol
Exact Mass352.98
IUPAC Name3-bromo-4-[(3-chlorophenyl)methyl-methylamino]benzoic acid
SMILESCN(Cc1cccc(Cl)c1)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C15H13BrClNO2/c1-18(9-10-3-2-4-12(17)7-10)14-6-5-11(15(19)20)8-13(14)16/h2-8H,9H2,1H3,(H,19,20)
InChIKeyYBMBYISZLUMSBL-UHFFFAOYSA-N
XLogP4.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.63
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzoic acid
CID 63513628
3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 82801404
3-bromo-4-[(2-fluorophenyl)methyl-methylamino]benzoic acid
CID 82801528
3-bromo-4-chloro-N-[(3-chlorophenyl)methyl]-N-methylbenzamide
CID 107999288
4-[benzyl(methyl)amino]-3-bromo-N'-hydroxybenzenecarboximidamide
CID 82799905
4-[(3-fluorophenyl)methyl-methylamino]-3-methylbenzoic acid
CID 62121477
[4-[(3-chlorophenyl)methyl-methylamino]-3-methylphenyl]methanol
CID 62121892
4-[(3-chlorophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carboxylic acid
CID 81036947
3-bromo-4-[cyclopropylmethyl(methyl)amino]benzoic acid
CID 82800575
3-[(4-bromo-N-methylanilino)methyl]benzoic acid
CID 115221790
4-(aminomethyl)-N-[(3-chlorophenyl)methyl]-N,2-dimethylaniline
CID 61413515
1-(3-bromophenyl)-2-[(3-chlorophenyl)methyl-methylamino]ethanone
CID 62051685

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-chlorophenyl)methyl-methylamino]benzoic acid?
The IUPAC name of 3-bromo-4-[(3-chlorophenyl)methyl-methylamino]benzoic acid (CID 82800905) is 3-bromo-4-[(3-chlorophenyl)methyl-methylamino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(3-chlorophenyl)methyl-methylamino]benzoic acid?
The canonical SMILES for 3-bromo-4-[(3-chlorophenyl)methyl-methylamino]benzoic acid is CN(Cc1cccc(Cl)c1)c1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[(3-chlorophenyl)methyl-methylamino]benzoic acid?
The InChIKey is YBMBYISZLUMSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO2/c1-18(9-10-3-2-4-12(17)7-10)14-6-5-11(15(19)20)8-13(14)16/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 3-bromo-4-[(3-chlorophenyl)methyl-methylamino]benzoic acid?
3-bromo-4-[(3-chlorophenyl)methyl-methylamino]benzoic acid has a molecular weight of 354.63 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-chlorophenyl)methyl-methylamino]benzoic acid is sourced from PubChem (CID 82800905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).