N-[4-(aminomethyl)phenyl]-4-(3-methylphenoxy)butanamide

• ChemBase ID: 258685
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: C(=O)(Nc1ccc(cc1)CN)CCCOc1cc(ccc1)C
• Canonical SMILES: NCc1ccc(cc1)NC(=O)CCCOc1cccc(c1)C
• InChI: InChI=1S/C18H22N2O2/c1-14-4-2-5-17(12-14)22-11-3-6-18(21)20-16-9-7-15(13-19)8-10-16/h2,4-5,7-10,12H,3,6,11,13,19H2,1H3,(H,20,21)
• InChIKey: OKFOLPXQRGGHKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(aminomethyl)phenyl]-4-(3-methylphenoxy)butanamide
• IUPAC Traditional name: N-[4-(aminomethyl)phenyl]-4-(3-methylphenoxy)butanamide
• Synonyms: N-[4-(aminomethyl)phenyl]-4-(3-methylphenoxy)butanamide

Database IDs

• MDL Number: MFCD09728889
• PubChem SID: 164314595
• PubChem CID: 16782192

CALCULATED PROPERTIES

• Acid pKa: 14.180374
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.09306758
• LogD (pH = 7.4): 0.8626041
• Log P: 2.8927236
• Molar Refractivity: 89.8521 cm^3
• Polarizability: 34.300648 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.932

Product Information

• Purity: 95%