2-amino-N-[1-(4-methylphenyl)propyl]butanamide

• ChemBase ID: 242091
• Molecular Formular: C14H22N2O
• Molecular Mass: 234.33728
• Monoisotopic Mass: 234.17321333
• SMILES: C(=O)(NC(c1ccc(cc1)C)CC)C(N)CC
• Canonical SMILES: CCC(c1ccc(cc1)C)NC(=O)C(CC)N
• InChI: InChI=1S/C14H22N2O/c1-4-12(15)14(17)16-13(5-2)11-8-6-10(3)7-9-11/h6-9,12-13H,4-5,15H2,1-3H3,(H,16,17)
• InChIKey: PNFCUPMXIZEYMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[1-(4-methylphenyl)propyl]butanamide
• IUPAC Traditional name: 2-amino-N-[1-(4-methylphenyl)propyl]butanamide
• Synonyms: 2-amino-N-[1-(4-methylphenyl)propyl]butanamide

Database IDs

• MDL Number: MFCD12126980
• PubChem SID: 164298001
• PubChem CID: 43707483

CALCULATED PROPERTIES

• Acid pKa: 14.607051
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.1501139
• LogD (pH = 7.4): 1.4572382
• Log P: 2.5375364
• Molar Refractivity: 70.3368 cm^3
• Polarizability: 27.727839 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.451

Product Information

• Purity: 95%