2-methyl-4-(pyrrolidine-1-carbonyl)aniline

• ChemBase ID: 266368
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: C(=O)(N1CCCC1)c1cc(c(cc1)N)C
• Canonical SMILES: O=C(c1ccc(c(c1)C)N)N1CCCC1
• InChI: InChI=1S/C12H16N2O/c1-9-8-10(4-5-11(9)13)12(15)14-6-2-3-7-14/h4-5,8H,2-3,6-7,13H2,1H3
• InChIKey: HENXZZAIXYQYKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(pyrrolidine-1-carbonyl)aniline
• IUPAC Traditional name: 2-methyl-4-(pyrrolidine-1-carbonyl)aniline
• Synonyms: 2-methyl-4-[(pyrrolidin-1-yl)carbonyl]aniline; 2-methyl-4-(1-pyrrolidinylcarbonyl)aniline

Database IDs

• CAS Number: 926188-33-2
• MDL Number: MFCD09046035
• PubChem SID: 164322278
• PubChem CID: 16773673

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3590288
• LogD (pH = 7.4): 1.3614995
• Log P: 1.3615311
• Molar Refractivity: 62.2124 cm^3
• Polarizability: 22.69867 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 0.973

Product Information

• Purity: 95%