2-[(3-bromo-5-methylanilino)methyl]benzoic acid

C15H14BrNO2 — CID 107584215

IUPAC2-[(3-bromo-5-methylanilino)methyl]benzoic acid
SMILESCc1cc(Br)cc(NCc2ccccc2C(=O)O)c1
InChIInChI=1S/C15H14BrNO2/c1-10-6-12(16)8-13(7-10)17-9-11-4-2-3-5-14(11)15(18)19/h2-8,17H,9H2,1H3,(H,18,19)
InChIKeyAPTWQQVOVJOTMA-UHFFFAOYSA-N
MW320.19 g/mol
LogP4.07
Rot. Bonds4

About 2-[(3-bromo-5-methylanilino)methyl]benzoic acid

2-[(3-bromo-5-methylanilino)methyl]benzoic acid (PubChem CID 107584215) has the molecular formula C15H14BrNO2 and a molecular weight of 320.19 g/mol. Its IUPAC name is 2-[(3-bromo-5-methylanilino)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-methylanilino)methyl]benzoic acid
PubChem CID107584215
Molecular FormulaC15H14BrNO2
Molecular Weight320.19 g/mol
Exact Mass319.02
IUPAC Name2-[(3-bromo-5-methylanilino)methyl]benzoic acid
SMILESCc1cc(Br)cc(NCc2ccccc2C(=O)O)c1
InChIInChI=1S/C15H14BrNO2/c1-10-6-12(16)8-13(7-10)17-9-11-4-2-3-5-14(11)15(18)19/h2-8,17H,9H2,1H3,(H,18,19)
InChIKeyAPTWQQVOVJOTMA-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

3-bromo-N-[(2-ethylphenyl)methyl]-5-methylaniline
CID 107582552
N-[2-[(3-bromo-5-methylanilino)methyl]phenyl]acetamide
CID 104938218
methyl 2-[2-[(3-bromo-5-methylanilino)methyl]phenyl]acetate
CID 107583241
3-bromo-N-[(2,4-dimethylphenyl)methyl]-5-methylaniline
CID 107582067
3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid
CID 103235692
2-[2-[(3-fluoro-5-methylanilino)methyl]phenyl]acetic acid
CID 115462142
2-[(5-bromo-2-chloroanilino)methyl]benzoic acid
CID 103249817
5-[(3-bromo-5-methylanilino)methyl]thiophene-2-carboxylic acid
CID 107584230
3-bromo-5-[(2-chlorophenyl)methylamino]benzoic acid
CID 102822404
2-[(4-bromo-5-fluoro-2-methylanilino)methyl]benzoic acid
CID 103267517
2-[2-[(3-bromo-5-methoxyanilino)methyl]phenyl]acetic acid
CID 82861170
2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenyl]acetic acid
CID 107573710

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-methylanilino)methyl]benzoic acid?
The IUPAC name of 2-[(3-bromo-5-methylanilino)methyl]benzoic acid (CID 107584215) is 2-[(3-bromo-5-methylanilino)methyl]benzoic acid.
What is the SMILES notation for 2-[(3-bromo-5-methylanilino)methyl]benzoic acid?
The canonical SMILES for 2-[(3-bromo-5-methylanilino)methyl]benzoic acid is Cc1cc(Br)cc(NCc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[(3-bromo-5-methylanilino)methyl]benzoic acid?
The InChIKey is APTWQQVOVJOTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2/c1-10-6-12(16)8-13(7-10)17-9-11-4-2-3-5-14(11)15(18)19/h2-8,17H,9H2,1H3,(H,18,19).
What are the key properties of 2-[(3-bromo-5-methylanilino)methyl]benzoic acid?
2-[(3-bromo-5-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 2-[(3-bromo-5-methylanilino)methyl]benzoic acid is sourced from PubChem (CID 107584215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).