2-methyl-3-(pyrrolidine-1-carbonyl)aniline

• ChemBase ID: 266493
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: C(=O)(c1c(c(N)ccc1)C)N1CCCC1
• Canonical SMILES: O=C(c1cccc(c1C)N)N1CCCC1
• InChI: InChI=1S/C12H16N2O/c1-9-10(5-4-6-11(9)13)12(15)14-7-2-3-8-14/h4-6H,2-3,7-8,13H2,1H3
• InChIKey: KKAALGSMHWLMQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(pyrrolidine-1-carbonyl)aniline
• IUPAC Traditional name: 2-methyl-3-(pyrrolidine-1-carbonyl)aniline
• Synonyms: 2-methyl-3-[(pyrrolidin-1-yl)carbonyl]aniline; 2-methyl-3-(1-pyrrolidinylcarbonyl)aniline

Database IDs

• CAS Number: 926195-24-6
• MDL Number: MFCD09050597
• PubChem SID: 164322403
• PubChem CID: 16778124

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3590118
• LogD (pH = 7.4): 1.3614993
• Log P: 1.3615311
• Molar Refractivity: 62.2124 cm^3
• Polarizability: 22.700333 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 0.973

Product Information

• Purity: 95%