4-[(4-bromo-3-methylphenyl)methylamino]-3-methylbenzoic acid

C16H16BrNO2 — CID 66472608

IUPAC4-[(4-bromo-3-methylphenyl)methylamino]-3-methylbenzoic acid
SMILESCc1cc(CNc2ccc(C(=O)O)cc2C)ccc1Br
InChIInChI=1S/C16H16BrNO2/c1-10-7-12(3-5-14(10)17)9-18-15-6-4-13(16(19)20)8-11(15)2/h3-8,18H,9H2,1-2H3,(H,19,20)
InChIKeySKWPFMPMYDKZOA-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.38
Rot. Bonds4

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

4-[(4-bromo-3-methylphenyl)methylamino]-3-methylbenzoic acid (PubChem CID 66472608) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 4-[(4-bromo-3-methylphenyl)methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(4-bromo-3-methylphenyl)methylamino]-3-methylbenzoic acid
PubChem CID66472608
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name4-[(4-bromo-3-methylphenyl)methylamino]-3-methylbenzoic acid
SMILESCc1cc(CNc2ccc(C(=O)O)cc2C)ccc1Br
InChIInChI=1S/C16H16BrNO2/c1-10-7-12(3-5-14(10)17)9-18-15-6-4-13(16(19)20)8-11(15)2/h3-8,18H,9H2,1-2H3,(H,19,20)
InChIKeySKWPFMPMYDKZOA-UHFFFAOYSA-N
XLogP4.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbenzoic acid
CID 81436392
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methylbenzoic acid
CID 43736031
5-[(4-bromo-3-methylphenyl)methylamino]-2,4-difluorobenzoic acid
CID 66473007
N-[(4-bromo-3-methylphenyl)methyl]-2-methylaniline
CID 66472582
3-bromo-4-[(4-ethylphenyl)methylamino]benzoic acid
CID 106900797
4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 43736169
4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 102833595
3-bromo-4-[(4-fluoro-2-methylanilino)methyl]benzoic acid
CID 103236049
methyl 4-[(4-bromophenyl)methylamino]-3-methylbenzoate
CID 43730509
4-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-3-methylbenzoic acid
CID 66543812
4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylbenzoic acid
CID 64578614

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-methylphenyl)methylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[(4-bromo-3-methylphenyl)methylamino]-3-methylbenzoic acid (CID 66472608) is 4-[(4-bromo-3-methylphenyl)methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(4-bromo-3-methylphenyl)methylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(4-bromo-3-methylphenyl)methylamino]-3-methylbenzoic acid is Cc1cc(CNc2ccc(C(=O)O)cc2C)ccc1Br.
What is the InChIKey of 4-[(4-bromo-3-methylphenyl)methylamino]-3-methylbenzoic acid?
The InChIKey is SKWPFMPMYDKZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-10-7-12(3-5-14(10)17)9-18-15-6-4-13(16(19)20)8-11(15)2/h3-8,18H,9H2,1-2H3,(H,19,20).
What are the key properties of 4-[(4-bromo-3-methylphenyl)methylamino]-3-methylbenzoic acid?
4-[(4-bromo-3-methylphenyl)methylamino]-3-methylbenzoic acid has a molecular weight of 334.21 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-methylphenyl)methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 66472608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).