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

• ChemBase ID: 258544
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: C(=O)(Nc1ccc(cc1)CN)CCCOc1ccc(cc1)C
• Canonical SMILES: NCc1ccc(cc1)NC(=O)CCCOc1ccc(cc1)C
• InChI: InChI=1S/C18H22N2O2/c1-14-4-10-17(11-5-14)22-12-2-3-18(21)20-16-8-6-15(13-19)7-9-16/h4-11H,2-3,12-13,19H2,1H3,(H,20,21)
• InChIKey: XLYAJJAWIPFPIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09812497
• PubChem SID: 164314454
• PubChem CID: 20119463

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: 34.299973 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 2.932

Product Information

• Purity: 95%