3-bromo-4-[(3-chloro-2-methylanilino)methyl]benzoic acid

C15H13BrClNO2 — CID 103232223

IUPAC3-bromo-4-[(3-chloro-2-methylanilino)methyl]benzoic acid
SMILESCc1c(Cl)cccc1NCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C15H13BrClNO2/c1-9-13(17)3-2-4-14(9)18-8-11-6-5-10(15(19)20)7-12(11)16/h2-7,18H,8H2,1H3,(H,19,20)
InChIKeyINFCJMKFJWDTDP-UHFFFAOYSA-N
MW354.63 g/mol
LogP4.72
Rot. Bonds4

About 3-bromo-4-[(3-chloro-2-methylanilino)methyl]benzoic acid

3-bromo-4-[(3-chloro-2-methylanilino)methyl]benzoic acid (PubChem CID 103232223) has the molecular formula C15H13BrClNO2 and a molecular weight of 354.63 g/mol. Its IUPAC name is 3-bromo-4-[(3-chloro-2-methylanilino)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(3-chloro-2-methylanilino)methyl]benzoic acid
PubChem CID103232223
Molecular FormulaC15H13BrClNO2
Molecular Weight354.63 g/mol
Exact Mass352.98
IUPAC Name3-bromo-4-[(3-chloro-2-methylanilino)methyl]benzoic acid
SMILESCc1c(Cl)cccc1NCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C15H13BrClNO2/c1-9-13(17)3-2-4-14(9)18-8-11-6-5-10(15(19)20)7-12(11)16/h2-7,18H,8H2,1H3,(H,19,20)
InChIKeyINFCJMKFJWDTDP-UHFFFAOYSA-N
XLogP4.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.63
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[(4-bromo-2,6-dichloroanilino)methyl]benzoic acid
CID 103236930
4-[(3-chloro-2-methylanilino)methyl]-3-fluorobenzamide
CID 28572208
methyl 3-bromo-4-[(3-chloro-2-fluoroanilino)methyl]benzoate
CID 102766487
2,4-dibromo-6-[(3-chloro-2-methylanilino)methyl]phenol
CID 126119657
3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid
CID 103235692
3-[[[2-(3-chloro-2-methylanilino)acetyl]amino]methyl]-4-fluorobenzoic acid
CID 143624740
3-bromo-4-[(4-fluoro-2-methylanilino)methyl]benzoic acid
CID 103236049
3-bromo-4-[[1-(2-chlorophenyl)ethylamino]methyl]benzoic acid
CID 103245793
3-[(3-chloro-2-methylanilino)methyl]-4-fluorobenzamide
CID 28572210
4-bromo-2-[(3-chloro-2-methylanilino)methyl]phenol
CID 107737625
3-bromo-4-[(2-methylphenyl)methylamino]benzoic acid
CID 82801807
3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylbenzoic acid
CID 114487403

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-chloro-2-methylanilino)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(3-chloro-2-methylanilino)methyl]benzoic acid (CID 103232223) is 3-bromo-4-[(3-chloro-2-methylanilino)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(3-chloro-2-methylanilino)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(3-chloro-2-methylanilino)methyl]benzoic acid is Cc1c(Cl)cccc1NCc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[(3-chloro-2-methylanilino)methyl]benzoic acid?
The InChIKey is INFCJMKFJWDTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO2/c1-9-13(17)3-2-4-14(9)18-8-11-6-5-10(15(19)20)7-12(11)16/h2-7,18H,8H2,1H3,(H,19,20).
What are the key properties of 3-bromo-4-[(3-chloro-2-methylanilino)methyl]benzoic acid?
3-bromo-4-[(3-chloro-2-methylanilino)methyl]benzoic acid has a molecular weight of 354.63 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-chloro-2-methylanilino)methyl]benzoic acid is sourced from PubChem (CID 103232223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).