4-bromo-2-[(3-methylphenyl)methylamino]benzoic acid

C15H14BrNO2 — CID 114907249

IUPAC4-bromo-2-[(3-methylphenyl)methylamino]benzoic acid
SMILESCc1cccc(CNc2cc(Br)ccc2C(=O)O)c1
InChIInChI=1S/C15H14BrNO2/c1-10-3-2-4-11(7-10)9-17-14-8-12(16)5-6-13(14)15(18)19/h2-8,17H,9H2,1H3,(H,18,19)
InChIKeyFIUHKERTAWKVAC-UHFFFAOYSA-N
MW320.19 g/mol
LogP4.07
Rot. Bonds4

About 4-bromo-2-[(3-methylphenyl)methylamino]benzoic acid

4-bromo-2-[(3-methylphenyl)methylamino]benzoic acid (PubChem CID 114907249) has the molecular formula C15H14BrNO2 and a molecular weight of 320.19 g/mol. Its IUPAC name is 4-bromo-2-[(3-methylphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(3-methylphenyl)methylamino]benzoic acid
PubChem CID114907249
Molecular FormulaC15H14BrNO2
Molecular Weight320.19 g/mol
Exact Mass319.02
IUPAC Name4-bromo-2-[(3-methylphenyl)methylamino]benzoic acid
SMILESCc1cccc(CNc2cc(Br)ccc2C(=O)O)c1
InChIInChI=1S/C15H14BrNO2/c1-10-3-2-4-11(7-10)9-17-14-8-12(16)5-6-13(14)15(18)19/h2-8,17H,9H2,1H3,(H,18,19)
InChIKeyFIUHKERTAWKVAC-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

4-bromo-2-[(3-methoxyphenyl)methylamino]benzoic acid
CID 114907248
2-bromo-3-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid
CID 107539980
4-bromo-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
CID 114907362
5-bromo-2-[2-(3-methylphenyl)ethylamino]benzoic acid
CID 114895477
2,4-difluoro-5-[(3-methylphenyl)methylamino]benzoic acid
CID 43737084
2-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid
CID 113319749
6-methyl-2-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid
CID 25109943
4-bromo-N-[(3-methylphenyl)methyl]-2-nitroaniline
CID 24902963
4-bromo-2-[2-(3-fluorophenyl)ethylamino]benzoic acid
CID 114907242
4-bromo-2-[(5-methylpyrazin-2-yl)methylamino]benzoic acid
CID 114907355
3-[(5-bromo-2-chloroanilino)methyl]benzoic acid
CID 103249805
3-[(2-bromo-4-methylanilino)methyl]benzoic acid
CID 103231664

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3-methylphenyl)methylamino]benzoic acid?
The IUPAC name of 4-bromo-2-[(3-methylphenyl)methylamino]benzoic acid (CID 114907249) is 4-bromo-2-[(3-methylphenyl)methylamino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(3-methylphenyl)methylamino]benzoic acid?
The canonical SMILES for 4-bromo-2-[(3-methylphenyl)methylamino]benzoic acid is Cc1cccc(CNc2cc(Br)ccc2C(=O)O)c1.
What is the InChIKey of 4-bromo-2-[(3-methylphenyl)methylamino]benzoic acid?
The InChIKey is FIUHKERTAWKVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2/c1-10-3-2-4-11(7-10)9-17-14-8-12(16)5-6-13(14)15(18)19/h2-8,17H,9H2,1H3,(H,18,19).
What are the key properties of 4-bromo-2-[(3-methylphenyl)methylamino]benzoic acid?
4-bromo-2-[(3-methylphenyl)methylamino]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 4-bromo-2-[(3-methylphenyl)methylamino]benzoic acid is sourced from PubChem (CID 114907249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).