[4-(pyrrolidine-1-carbonyl)phenyl]methanamine

• ChemBase ID: 308629
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: C(=O)(N1CCCC1)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C12H16N2O/c13-9-10-3-5-11(6-4-10)12(15)14-7-1-2-8-14/h3-6H,1-2,7-9,13H2
• InChIKey: PNVVNCBOVQVCIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(pyrrolidine-1-carbonyl)phenyl]methanamine
• IUPAC Traditional name: [4-(pyrrolidine-1-carbonyl)phenyl]methanamine
• Synonyms: 1-[4-(1-pyrrolidinylcarbonyl)phenyl]methanamine

Database IDs

• CAS Number: 882855-90-5
• MDL Number: MFCD07186283

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1720247
• LogD (pH = 7.4): -1.1407062
• Log P: 0.8028042
• Molar Refractivity: 60.9442 cm^3
• Polarizability: 23.160055 Å^3
• Polar Surface Area: 46.33 Å^2