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

• ChemBase ID: 258068
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: C(=O)(c1c(N)cccc1C)N1CCCC1
• Canonical SMILES: Cc1cccc(c1C(=O)N1CCCC1)N
• InChI: InChI=1S/C12H16N2O/c1-9-5-4-6-10(13)11(9)12(15)14-7-2-3-8-14/h4-6H,2-3,7-8,13H2,1H3
• InChIKey: JUKKTGWRRBWPNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(pyrrolidine-1-carbonyl)aniline
• IUPAC Traditional name: 3-methyl-2-(pyrrolidine-1-carbonyl)aniline
• Synonyms: 3-methyl-2-(pyrrolidin-1-ylcarbonyl)aniline

Database IDs

• MDL Number: MFCD09734975
• PubChem SID: 164313978
• PubChem CID: 16788209

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.009863
• LogD (pH = 7.4): 2.0115101
• Log P: 2.011531
• Molar Refractivity: 62.2124 cm^3
• Polarizability: 22.70143 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 1.023

Product Information

• Purity: 95%