N-[(4-aminophenyl)methyl]-N-(propan-2-yl)acetamide

• ChemBase ID: 276236
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N(C(=O)C)(Cc1ccc(N)cc1)C(C)C
• Canonical SMILES: Nc1ccc(cc1)CN(C(=O)C)C(C)C
• InChI: InChI=1S/C12H18N2O/c1-9(2)14(10(3)15)8-11-4-6-12(13)7-5-11/h4-7,9H,8,13H2,1-3H3
• InChIKey: DEEQXOVSHXCHDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-aminophenyl)methyl]-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-[(4-aminophenyl)methyl]-N-isopropylacetamide
• Synonyms: N-[(4-aminophenyl)methyl]-N-(propan-2-yl)acetamide

Database IDs

• MDL Number: MFCD12175034
• PubChem SID: 164332146
• PubChem CID: 43459981

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0530143
• LogD (pH = 7.4): 1.0855626
• Log P: 1.085994
• Molar Refractivity: 62.7397 cm^3
• Polarizability: 23.72435 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 0.577

Product Information

• Purity: 95%