3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoic acid

C15H14BrNO3 — CID 107737786

IUPAC3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoic acid
SMILESCc1c(NCc2cc(Br)ccc2O)cccc1C(=O)O
InChIInChI=1S/C15H14BrNO3/c1-9-12(15(19)20)3-2-4-13(9)17-8-10-7-11(16)5-6-14(10)18/h2-7,17-18H,8H2,1H3,(H,19,20)
InChIKeyNSBPYGDYRAWMFT-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.77
Rot. Bonds4

About 3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoic acid

3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoic acid (PubChem CID 107737786) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoic acid
PubChem CID107737786
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoic acid
SMILESCc1c(NCc2cc(Br)ccc2O)cccc1C(=O)O
InChIInChI=1S/C15H14BrNO3/c1-9-12(15(19)20)3-2-4-13(9)17-8-10-7-11(16)5-6-14(10)18/h2-7,17-18H,8H2,1H3,(H,19,20)
InChIKeyNSBPYGDYRAWMFT-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

4-bromo-2-[(3-chloro-2-methylanilino)methyl]phenol
CID 107737625
3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17058270
3-[(4-bromothiophen-2-yl)methylamino]-2-methylbenzoic acid
CID 43737378
3-[(5-bromofuran-2-yl)methylamino]-2-methylbenzoic acid
CID 43737265
3-[(3,5-difluorophenyl)methylamino]-2-methylbenzoic acid
CID 106528386
2-acetyloxy-5-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid
CID 141230693
4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid
CID 70545209
3-[(4-fluorophenyl)methylamino]-2-methylbenzoic acid
CID 17058960
3-[(1-ethyl-5-methylpyrazol-4-yl)methylamino]-2-methylbenzoic acid
CID 19624663
3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoic acid
CID 64578617
3-[(5-hydroxy-2-pyridinyl)methylamino]-2-methylbenzoic acid
CID 79784003
3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059607

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoic acid (CID 107737786) is 3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoic acid is Cc1c(NCc2cc(Br)ccc2O)cccc1C(=O)O.
What is the InChIKey of 3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoic acid?
The InChIKey is NSBPYGDYRAWMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-9-12(15(19)20)3-2-4-13(9)17-8-10-7-11(16)5-6-14(10)18/h2-7,17-18H,8H2,1H3,(H,19,20).
What are the key properties of 3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoic acid?
3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-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-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoic acid is sourced from PubChem (CID 107737786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).