3-[(5-chloro-2-hydroxyphenyl)methylamino]benzoic acid

C14H12ClNO3 — CID 43321865

IUPAC3-[(5-chloro-2-hydroxyphenyl)methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2cc(Cl)ccc2O)c1
InChIInChI=1S/C14H12ClNO3/c15-11-4-5-13(17)10(6-11)8-16-12-3-1-2-9(7-12)14(18)19/h1-7,16-17H,8H2,(H,18,19)
InChIKeyCVOTXDCOHUXIJY-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.36
Rot. Bonds4

About 3-[(5-chloro-2-hydroxyphenyl)methylamino]benzoic acid

3-[(5-chloro-2-hydroxyphenyl)methylamino]benzoic acid (PubChem CID 43321865) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is 3-[(5-chloro-2-hydroxyphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-hydroxyphenyl)methylamino]benzoic acid
PubChem CID43321865
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name3-[(5-chloro-2-hydroxyphenyl)methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2cc(Cl)ccc2O)c1
InChIInChI=1S/C14H12ClNO3/c15-11-4-5-13(17)10(6-11)8-16-12-3-1-2-9(7-12)14(18)19/h1-7,16-17H,8H2,(H,18,19)
InChIKeyCVOTXDCOHUXIJY-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

3-[(5-chloro-2-hydroxyphenyl)methylamino]-N,N-dimethylbenzamide
CID 43725482
3-[(2-chloro-6-hydroxyphenyl)methylamino]benzoic acid
CID 114317931
4-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbenzoic acid
CID 43736136
3-[(2-hydroxyphenyl)methylamino]benzamide
CID 28650539
4-chloro-2-[[3-[(dimethylamino)methyl]anilino]methyl]phenol
CID 43688843
3-[2-(4-chlorophenyl)ethylamino]benzoic acid
CID 82538719
methyl 3-[(2,4-dichlorophenyl)methylamino]benzoate
CID 43217500
2-[4-[(5-chloro-2-hydroxyphenyl)methylamino]phenyl]-N-methylacetamide
CID 43714112
3-[(4-chloro-2-methylphenyl)methylamino]-N-methylbenzamide
CID 104854341
3-[(4-hydroxy-3-methoxyphenyl)methylamino]benzoic acid
CID 43217223
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid
CID 43321816
3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168580143

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-hydroxyphenyl)methylamino]benzoic acid?
The IUPAC name of 3-[(5-chloro-2-hydroxyphenyl)methylamino]benzoic acid (CID 43321865) is 3-[(5-chloro-2-hydroxyphenyl)methylamino]benzoic acid.
What is the SMILES notation for 3-[(5-chloro-2-hydroxyphenyl)methylamino]benzoic acid?
The canonical SMILES for 3-[(5-chloro-2-hydroxyphenyl)methylamino]benzoic acid is O=C(O)c1cccc(NCc2cc(Cl)ccc2O)c1.
What is the InChIKey of 3-[(5-chloro-2-hydroxyphenyl)methylamino]benzoic acid?
The InChIKey is CVOTXDCOHUXIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3/c15-11-4-5-13(17)10(6-11)8-16-12-3-1-2-9(7-12)14(18)19/h1-7,16-17H,8H2,(H,18,19).
What are the key properties of 3-[(5-chloro-2-hydroxyphenyl)methylamino]benzoic acid?
3-[(5-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 3-[(5-chloro-2-hydroxyphenyl)methylamino]benzoic acid is sourced from PubChem (CID 43321865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).