N-[4-(aminomethyl)phenyl]-4-(2-methylphenoxy)butanamide

• ChemBase ID: 258680
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: C(=O)(Nc1ccc(cc1)CN)CCCOc1c(C)cccc1
• Canonical SMILES: NCc1ccc(cc1)NC(=O)CCCOc1ccccc1C
• InChI: InChI=1S/C18H22N2O2/c1-14-5-2-3-6-17(14)22-12-4-7-18(21)20-16-10-8-15(13-19)9-11-16/h2-3,5-6,8-11H,4,7,12-13,19H2,1H3,(H,20,21)
• InChIKey: VEGGBICLAIXIHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(aminomethyl)phenyl]-4-(2-methylphenoxy)butanamide
• IUPAC Traditional name: N-[4-(aminomethyl)phenyl]-4-(2-methylphenoxy)butanamide
• Synonyms: N-[4-(aminomethyl)phenyl]-4-(2-methylphenoxy)butanamide

Database IDs

• MDL Number: MFCD09741102
• PubChem SID: 164314590
• PubChem CID: 16794271

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: 34.3015 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 2.932

Product Information

• Purity: 95%