3-[(3-bromo-2-hydroxyphenyl)methylamino]-4-methylbenzoic acid

C15H14BrNO3 — CID 61391463

IUPAC3-[(3-bromo-2-hydroxyphenyl)methylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NCc1cccc(Br)c1O
InChIInChI=1S/C15H14BrNO3/c1-9-5-6-10(15(19)20)7-13(9)17-8-11-3-2-4-12(16)14(11)18/h2-7,17-18H,8H2,1H3,(H,19,20)
InChIKeyPJBHRWRUIHIVCT-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.77
Rot. Bonds4

About 3-[(3-bromo-2-hydroxyphenyl)methylamino]-4-methylbenzoic acid

3-[(3-bromo-2-hydroxyphenyl)methylamino]-4-methylbenzoic acid (PubChem CID 61391463) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 3-[(3-bromo-2-hydroxyphenyl)methylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3-bromo-2-hydroxyphenyl)methylamino]-4-methylbenzoic acid
PubChem CID61391463
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name3-[(3-bromo-2-hydroxyphenyl)methylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NCc1cccc(Br)c1O
InChIInChI=1S/C15H14BrNO3/c1-9-5-6-10(15(19)20)7-13(9)17-8-11-3-2-4-12(16)14(11)18/h2-7,17-18H,8H2,1H3,(H,19,20)
InChIKeyPJBHRWRUIHIVCT-UHFFFAOYSA-N
XLogP3.77
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid
CID 43727465
2-bromo-6-[(2,5-dimethylanilino)methyl]phenol
CID 61390137
4-methyl-3-[(2-methylphenyl)methylamino]benzoic acid
CID 17059873
3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylbenzoic acid
CID 114487403
3-[(2-ethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059260
3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 66542047
3-[(3-bromo-2-hydroxyphenyl)methylamino]-2,6-dimethylphenol
CID 61391803
3-bromo-4-[(2-methylphenyl)methylamino]benzoic acid
CID 82801807
2-bromo-6-[(4-bromo-2-methylanilino)methyl]phenol
CID 61390276
2-bromo-6-[(3-bromo-4-methylanilino)methyl]phenol
CID 63333631
3-[[2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 17058333
3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylbenzoic acid
CID 102833297

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2-hydroxyphenyl)methylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[(3-bromo-2-hydroxyphenyl)methylamino]-4-methylbenzoic acid (CID 61391463) is 3-[(3-bromo-2-hydroxyphenyl)methylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(3-bromo-2-hydroxyphenyl)methylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(3-bromo-2-hydroxyphenyl)methylamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NCc1cccc(Br)c1O.
What is the InChIKey of 3-[(3-bromo-2-hydroxyphenyl)methylamino]-4-methylbenzoic acid?
The InChIKey is PJBHRWRUIHIVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-9-5-6-10(15(19)20)7-13(9)17-8-11-3-2-4-12(16)14(11)18/h2-7,17-18H,8H2,1H3,(H,19,20).
What are the key properties of 3-[(3-bromo-2-hydroxyphenyl)methylamino]-4-methylbenzoic acid?
3-[(3-bromo-2-hydroxyphenyl)methylamino]-4-methylbenzoic acid has a molecular weight of 336.19 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2-hydroxyphenyl)methylamino]-4-methylbenzoic acid is sourced from PubChem (CID 61391463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).