4-{[(2-hydroxyphenyl)methyl]amino}benzamide

• ChemBase ID: 243161
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: C(=O)(c1ccc(NCc2c(O)cccc2)cc1)N
• Canonical SMILES: Oc1ccccc1CNc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C14H14N2O2/c15-14(18)10-5-7-12(8-6-10)16-9-11-3-1-2-4-13(11)17/h1-8,16-17H,9H2,(H2,15,18)
• InChIKey: OLVMXEZZDLLATB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2-hydroxyphenyl)methyl]amino}benzamide
• IUPAC Traditional name: 4-{[(2-hydroxyphenyl)methyl]amino}benzamide
• Synonyms: 4-{[(2-hydroxyphenyl)methyl]amino}benzamide

Database IDs

• MDL Number: MFCD11143119
• PubChem SID: 164299071
• PubChem CID: 22662654

CALCULATED PROPERTIES

• Acid pKa: 9.230769
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7166429
• LogD (pH = 7.4): 1.7112347
• Log P: 1.717572
• Molar Refractivity: 71.9237 cm^3
• Polarizability: 26.33361 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.231

Product Information

• Purity: 95%