2-amino-3-methyl-N-(2-methylphenyl)pentanamide

• ChemBase ID: 242094
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: C(=O)(Nc1c(C)cccc1)C(N)C(CC)C
• Canonical SMILES: CCC(C(C(=O)Nc1ccccc1C)N)C
• InChI: InChI=1S/C13H20N2O/c1-4-9(2)12(14)13(16)15-11-8-6-5-7-10(11)3/h5-9,12H,4,14H2,1-3H3,(H,15,16)
• InChIKey: WLLALGBZTDZJBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-methyl-N-(2-methylphenyl)pentanamide
• IUPAC Traditional name: 2-amino-3-methyl-N-(2-methylphenyl)pentanamide
• Synonyms: 2-amino-3-methyl-N-(2-methylphenyl)pentanamide

Database IDs

• MDL Number: MFCD09947727
• PubChem SID: 164298004
• PubChem CID: 24708140

CALCULATED PROPERTIES

• Acid pKa: 13.49503
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.07222661
• LogD (pH = 7.4): 1.7124531
• Log P: 2.7010758
• Molar Refractivity: 67.4124 cm^3
• Polarizability: 25.874825 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.865

Product Information

• Purity: 95%