2-[(3-chloro-2-hydroxyphenyl)methylamino]benzoic acid

C14H12ClNO3 — CID 112606376

IUPAC2-[(3-chloro-2-hydroxyphenyl)methylamino]benzoic acid
SMILESO=C(O)c1ccccc1NCc1cccc(Cl)c1O
InChIInChI=1S/C14H12ClNO3/c15-11-6-3-4-9(13(11)17)8-16-12-7-2-1-5-10(12)14(18)19/h1-7,16-17H,8H2,(H,18,19)
InChIKeyXMXQYQAOLBKDGM-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.36
Rot. Bonds4

About 2-[(3-chloro-2-hydroxyphenyl)methylamino]benzoic acid

2-[(3-chloro-2-hydroxyphenyl)methylamino]benzoic acid (PubChem CID 112606376) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is 2-[(3-chloro-2-hydroxyphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-[(3-chloro-2-hydroxyphenyl)methylamino]benzoic acid
PubChem CID112606376
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name2-[(3-chloro-2-hydroxyphenyl)methylamino]benzoic acid
SMILESO=C(O)c1ccccc1NCc1cccc(Cl)c1O
InChIInChI=1S/C14H12ClNO3/c15-11-6-3-4-9(13(11)17)8-16-12-7-2-1-5-10(12)14(18)19/h1-7,16-17H,8H2,(H,18,19)
InChIKeyXMXQYQAOLBKDGM-UHFFFAOYSA-N
XLogP3.36
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.36
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

2-[(3-chloro-2-hydroxyphenyl)methylamino]-N,N-dimethylbenzamide
CID 115951452
3-[(3-chloro-2-hydroxyphenyl)methylamino]-2-methylbenzamide
CID 115904226
methyl 3-[(3-chloro-2-hydroxyphenyl)methylamino]-2-methylbenzoate
CID 115951267
2-chloro-6-[(2-methylsulfonylanilino)methyl]phenol
CID 115951350
2-[(2-bromophenyl)methylamino]benzoic acid
CID 43139537
2-[(2-cyanophenyl)methylamino]benzoic acid
CID 107935866
2-[[2-(2-chlorophenyl)acetyl]amino]benzoic acid
CID 17296977
2-chloro-6-[[2-(methoxymethyl)anilino]methyl]phenol
CID 112553795
3-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17058986
2-[(2,3-dichloroanilino)methyl]benzamide
CID 28774931
methyl 2-[(2-chlorophenyl)methylamino]benzoate
CID 43087858
2-[(2-bromo-5-chlorophenyl)methylamino]benzoic acid
CID 66159480

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-hydroxyphenyl)methylamino]benzoic acid?
The IUPAC name of 2-[(3-chloro-2-hydroxyphenyl)methylamino]benzoic acid (CID 112606376) is 2-[(3-chloro-2-hydroxyphenyl)methylamino]benzoic acid.
What is the SMILES notation for 2-[(3-chloro-2-hydroxyphenyl)methylamino]benzoic acid?
The canonical SMILES for 2-[(3-chloro-2-hydroxyphenyl)methylamino]benzoic acid is O=C(O)c1ccccc1NCc1cccc(Cl)c1O.
What is the InChIKey of 2-[(3-chloro-2-hydroxyphenyl)methylamino]benzoic acid?
The InChIKey is XMXQYQAOLBKDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3/c15-11-6-3-4-9(13(11)17)8-16-12-7-2-1-5-10(12)14(18)19/h1-7,16-17H,8H2,(H,18,19).
What are the key properties of 2-[(3-chloro-2-hydroxyphenyl)methylamino]benzoic acid?
2-[(3-chloro-2-hydroxyphenyl)methylamino]benzoic acid has a molecular weight of 277.71 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-hydroxyphenyl)methylamino]benzoic acid is sourced from PubChem (CID 112606376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).