N-[3-(aminomethyl)phenyl]-3-methylbutanamide

• ChemBase ID: 264207
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: C(=O)(Nc1cc(CN)ccc1)CC(C)C
• Canonical SMILES: NCc1cccc(c1)NC(=O)CC(C)C
• InChI: InChI=1S/C12H18N2O/c1-9(2)6-12(15)14-11-5-3-4-10(7-11)8-13/h3-5,7,9H,6,8,13H2,1-2H3,(H,14,15)
• InChIKey: FBQAWKBZUZETAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(aminomethyl)phenyl]-3-methylbutanamide
• IUPAC Traditional name: N-[3-(aminomethyl)phenyl]-3-methylbutanamide
• Synonyms: N-[3-(aminomethyl)phenyl]-3-methylbutanamide

Database IDs

• MDL Number: MFCD09044149
• PubChem SID: 164320117
• PubChem CID: 16771841

CALCULATED PROPERTIES

• Acid pKa: 14.101524
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1643921
• LogD (pH = 7.4): 0.061239578
• Log P: 1.7688482
• Molar Refractivity: 63.1709 cm^3
• Polarizability: 24.103518 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.57

Product Information

• Purity: 95%