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

C15H14BrNO2 — CID 103231664

IUPAC3-[(2-bromo-4-methylanilino)methyl]benzoic acid
SMILESCc1ccc(NCc2cccc(C(=O)O)c2)c(Br)c1
InChIInChI=1S/C15H14BrNO2/c1-10-5-6-14(13(16)7-10)17-9-11-3-2-4-12(8-11)15(18)19/h2-8,17H,9H2,1H3,(H,18,19)
InChIKeyMISLVOWQBKMNAM-UHFFFAOYSA-N
MW320.19 g/mol
LogP4.07
Rot. Bonds4

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

3-[(2-bromo-4-methylanilino)methyl]benzoic acid (PubChem CID 103231664) has the molecular formula C15H14BrNO2 and a molecular weight of 320.19 g/mol. Its IUPAC name is 3-[(2-bromo-4-methylanilino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-bromo-4-methylanilino)methyl]benzoic acid
PubChem CID103231664
Molecular FormulaC15H14BrNO2
Molecular Weight320.19 g/mol
Exact Mass319.02
IUPAC Name3-[(2-bromo-4-methylanilino)methyl]benzoic acid
SMILESCc1ccc(NCc2cccc(C(=O)O)c2)c(Br)c1
InChIInChI=1S/C15H14BrNO2/c1-10-5-6-14(13(16)7-10)17-9-11-3-2-4-12(8-11)15(18)19/h2-8,17H,9H2,1H3,(H,18,19)
InChIKeyMISLVOWQBKMNAM-UHFFFAOYSA-N
XLogP4.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-2-bromo-4-methylaniline
CID 11242845
3-bromo-4-[(3-bromophenyl)methylamino]benzoic acid
CID 82800352
3-[(2,4,5-trimethylanilino)methyl]benzoic acid
CID 115221774
3-bromo-4-[2-(3-methylphenyl)ethylamino]benzoic acid
CID 82801091
3-[(2,4-dimethylanilino)methyl]benzamide
CID 28564440
3-bromo-4-[(4-ethylphenyl)methylamino]benzoic acid
CID 106900797
3-[(5-bromo-2-chloroanilino)methyl]benzoic acid
CID 103249805
2-[(3-carboxyphenyl)methylamino]benzoic acid
CID 10468410
3-[(2-methoxyanilino)methyl]benzoic acid
CID 75357537
3-[(2-bromo-4-chloroanilino)methyl]benzamide
CID 80979619
3-[(2-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893708
3-bromo-4-[(2-methylphenyl)methylamino]benzoic acid
CID 82801807

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-methylanilino)methyl]benzoic acid?
The IUPAC name of 3-[(2-bromo-4-methylanilino)methyl]benzoic acid (CID 103231664) is 3-[(2-bromo-4-methylanilino)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-bromo-4-methylanilino)methyl]benzoic acid?
The canonical SMILES for 3-[(2-bromo-4-methylanilino)methyl]benzoic acid is Cc1ccc(NCc2cccc(C(=O)O)c2)c(Br)c1.
What is the InChIKey of 3-[(2-bromo-4-methylanilino)methyl]benzoic acid?
The InChIKey is MISLVOWQBKMNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2/c1-10-5-6-14(13(16)7-10)17-9-11-3-2-4-12(8-11)15(18)19/h2-8,17H,9H2,1H3,(H,18,19).
What are the key properties of 3-[(2-bromo-4-methylanilino)methyl]benzoic acid?
3-[(2-bromo-4-methylanilino)methyl]benzoic acid has a molecular weight of 320.19 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-methylanilino)methyl]benzoic acid is sourced from PubChem (CID 103231664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).