N-[3-(1-aminoethyl)phenyl]benzamide

• ChemBase ID: 257610
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: C(=O)(Nc1cc(C(N)C)ccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1cccc(c1)C(N)C
• InChI: InChI=1S/C15H16N2O/c1-11(16)13-8-5-9-14(10-13)17-15(18)12-6-3-2-4-7-12/h2-11H,16H2,1H3,(H,17,18)
• InChIKey: APIGOJRNVDUCJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1-aminoethyl)phenyl]benzamide
• IUPAC Traditional name: N-[3-(1-aminoethyl)phenyl]benzamide
• Synonyms: N-[3-(1-aminoethyl)phenyl]benzamide

Database IDs

• MDL Number: MFCD09728810
• PubChem SID: 164313520
• PubChem CID: 16782110

CALCULATED PROPERTIES

• Acid pKa: 11.93425
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.36358896
• LogD (pH = 7.4): 0.6904745
• Log P: 2.607474
• Molar Refractivity: 74.4837 cm^3
• Polarizability: 28.165558 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 1.911

Product Information

• Purity: 95%