N-{3-[1-(methylamino)ethyl]phenyl}benzamide

• ChemBase ID: 253033
• Molecular Formular: C16H18N2O
• Molecular Mass: 254.32692
• Monoisotopic Mass: 254.14191321
• SMILES: C(=O)(Nc1cc(C(NC)C)ccc1)c1ccccc1
• Canonical SMILES: CNC(c1cccc(c1)NC(=O)c1ccccc1)C
• InChI: InChI=1S/C16H18N2O/c1-12(17-2)14-9-6-10-15(11-14)18-16(19)13-7-4-3-5-8-13/h3-12,17H,1-2H3,(H,18,19)
• InChIKey: UYXDSANNXWWKSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[1-(methylamino)ethyl]phenyl}benzamide
• IUPAC Traditional name: N-{3-[1-(methylamino)ethyl]phenyl}benzamide
• Synonyms: N-{3-[1-(methylamino)ethyl]phenyl}benzamide

Database IDs

• MDL Number: MFCD08691306
• PubChem SID: 164308943
• PubChem CID: 16227578

CALCULATED PROPERTIES

• Acid pKa: 11.933081
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.103628755
• LogD (pH = 7.4): 1.119348
• Log P: 3.0400546
• Molar Refractivity: 79.2583 cm^3
• Polarizability: 30.011591 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.327

Product Information

• Purity: 95%