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

C15H14BrNO2 — CID 82801807

IUPAC3-bromo-4-[(2-methylphenyl)methylamino]benzoic acid
SMILESCc1ccccc1CNc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C15H14BrNO2/c1-10-4-2-3-5-12(10)9-17-14-7-6-11(15(18)19)8-13(14)16/h2-8,17H,9H2,1H3,(H,18,19)
InChIKeyBMCTUCRGEIYUDR-UHFFFAOYSA-N
MW320.19 g/mol
LogP4.07
Rot. Bonds4

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

3-bromo-4-[(2-methylphenyl)methylamino]benzoic acid (PubChem CID 82801807) has the molecular formula C15H14BrNO2 and a molecular weight of 320.19 g/mol. Its IUPAC name is 3-bromo-4-[(2-methylphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(2-methylphenyl)methylamino]benzoic acid
PubChem CID82801807
Molecular FormulaC15H14BrNO2
Molecular Weight320.19 g/mol
Exact Mass319.02
IUPAC Name3-bromo-4-[(2-methylphenyl)methylamino]benzoic acid
SMILESCc1ccccc1CNc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C15H14BrNO2/c1-10-4-2-3-5-12(10)9-17-14-7-6-11(15(18)19)8-13(14)16/h2-8,17H,9H2,1H3,(H,18,19)
InChIKeyBMCTUCRGEIYUDR-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-methyl-3-[(2-methylphenyl)methylamino]benzoic acid
CID 17059873
3-bromo-4-[(4-methyl-3-pyridinyl)methylamino]benzoic acid
CID 114957587
3-bromo-4-[(4-fluoro-2-methylanilino)methyl]benzoic acid
CID 103236049
3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid
CID 43727465
3-[(3-bromo-2-hydroxyphenyl)methylamino]-4-methylbenzoic acid
CID 61391463
3-bromo-4-[(4-ethylphenyl)methylamino]benzoic acid
CID 106900797
3-bromo-4-[(3-bromophenyl)methylamino]benzoic acid
CID 82800352
3-amino-4-[(5-bromo-2-methylphenyl)methylamino]benzoic acid
CID 115127622
2-[(4-bromo-5-fluoro-2-methylanilino)methyl]benzoic acid
CID 103267517
3-bromo-4-[(3-chloro-2-methylanilino)methyl]benzoic acid
CID 103232223
3-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 103464837
3-bromo-4-[1-(2-methylphenyl)ethylamino]benzoic acid
CID 82800677

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-methylphenyl)methylamino]benzoic acid?
The IUPAC name of 3-bromo-4-[(2-methylphenyl)methylamino]benzoic acid (CID 82801807) is 3-bromo-4-[(2-methylphenyl)methylamino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(2-methylphenyl)methylamino]benzoic acid?
The canonical SMILES for 3-bromo-4-[(2-methylphenyl)methylamino]benzoic acid is Cc1ccccc1CNc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[(2-methylphenyl)methylamino]benzoic acid?
The InChIKey is BMCTUCRGEIYUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2/c1-10-4-2-3-5-12(10)9-17-14-7-6-11(15(18)19)8-13(14)16/h2-8,17H,9H2,1H3,(H,18,19).
What are the key properties of 3-bromo-4-[(2-methylphenyl)methylamino]benzoic acid?
3-bromo-4-[(2-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 3-bromo-4-[(2-methylphenyl)methylamino]benzoic acid is sourced from PubChem (CID 82801807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).