N-[4-(aminomethyl)phenyl]-3-[benzyl(methyl)amino]propanamide

• ChemBase ID: 258401
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: C(=O)(CCN(Cc1ccccc1)C)Nc1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)NC(=O)CCN(Cc1ccccc1)C
• InChI: InChI=1S/C18H23N3O/c1-21(14-16-5-3-2-4-6-16)12-11-18(22)20-17-9-7-15(13-19)8-10-17/h2-10H,11-14,19H2,1H3,(H,20,22)
• InChIKey: IYFLUPZUCRRCIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(aminomethyl)phenyl]-3-[benzyl(methyl)amino]propanamide
• IUPAC Traditional name: N-[4-(aminomethyl)phenyl]-3-[benzyl(methyl)amino]propanamide
• Synonyms: N-[4-(aminomethyl)phenyl]-3-[benzyl(methyl)amino]propanamide

Database IDs

• MDL Number: MFCD09809995
• PubChem SID: 164314311
• PubChem CID: 20114661

CALCULATED PROPERTIES

• Acid pKa: 14.123363
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.9854794
• LogD (pH = 7.4): -1.4259609
• Log P: 2.189709
• Molar Refractivity: 92.1354 cm^3
• Polarizability: 35.24832 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.302

Product Information

• Purity: 95%