N-(3-amino-2-methylphenyl)propanamide

• ChemBase ID: 22922
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: c1(c(NC(=O)CC)cccc1N)C
• Canonical SMILES: Cc1c(NC(=O)CC)cccc1N
• InChI: InChI=1S/C10H14N2O/c1-3-10(13)12-9-6-4-5-8(11)7(9)2/h4-6H,3,11H2,1-2H3,(H,12,13)
• InChIKey: XFEFCFAFNZDPDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-2-methylphenyl)propanamide
• IUPAC Traditional name: N-(3-amino-2-methylphenyl)propanamide
• Synonyms: N-(3-Amino-2-methylphenyl)propanamide

Database IDs

• MDL Number: MFCD09044736
• PubChem SID: 160986229
• PubChem CID: 16772421

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 1.5842204
• LogD (pH = 7.4): 1.5958372
• Log P: 1.5959874
• Molar Refractivity: 55.2895 cm^3
• Polarizability: 19.952375 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.309382
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 0.262

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%