N-(2-methylphenyl)-2-(propylamino)acetamide

• ChemBase ID: 233005
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N(c1c(C)cccc1)C(=O)CNCCC
• Canonical SMILES: CCCNCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C12H18N2O/c1-3-8-13-9-12(15)14-11-7-5-4-6-10(11)2/h4-7,13H,3,8-9H2,1-2H3,(H,14,15)
• InChIKey: PRKBTCCRGMGZOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylphenyl)-2-(propylamino)acetamide
• IUPAC Traditional name: N-(2-methylphenyl)-2-(propylamino)acetamide
• Synonyms: N-(2-methylphenyl)-2-(propylamino)acetamide

Database IDs

• CAS Number: 145133-92-2
• MDL Number: MFCD06364963
• PubChem SID: 164288915
• PubChem CID: 412529

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -0.8163349
• LogD (pH = 7.4): 0.77996755
• Log P: 2.1121585
• Molar Refractivity: 63.3691 cm^3
• Polarizability: 24.030046 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.644467
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 1.498

Product Information

• Purity: 95%