3-{[(3-methylphenyl)methyl]amino}propanamide

• ChemBase ID: 281298
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: C(=O)(CCNCc1cc(ccc1)C)N
• Canonical SMILES: NC(=O)CCNCc1cccc(c1)C
• InChI: InChI=1S/C11H16N2O/c1-9-3-2-4-10(7-9)8-13-6-5-11(12)14/h2-4,7,13H,5-6,8H2,1H3,(H2,12,14)
• InChIKey: ZRPOIYZVEWMPIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3-methylphenyl)methyl]amino}propanamide
• IUPAC Traditional name: 3-{[(3-methylphenyl)methyl]amino}propanamide
• Synonyms: 3-[(3-methylbenzyl)amino]propanamide

Database IDs

• MDL Number: MFCD11505650
• PubChem SID: 180666829
• PubChem CID: 39871998

CALCULATED PROPERTIES

• Acid pKa: 16.751513
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1333723
• LogD (pH = 7.4): -0.75025475
• Log P: 0.95306945
• Molar Refractivity: 56.9534 cm^3
• Polarizability: 22.194008 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.158

Product Information

• Purity: 95%