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

• ChemBase ID: 258209
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: C(=O)(N1CCCC1)c1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C12H16N2O/c13-9-10-4-3-5-11(8-10)12(15)14-6-1-2-7-14/h3-5,8H,1-2,6-7,9,13H2
• InChIKey: OLYWWGPMQIRDOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(pyrrolidine-1-carbonyl)phenyl]methanamine
• IUPAC Traditional name: [3-(pyrrolidine-1-carbonyl)phenyl]methanamine
• Synonyms: 1-[3-(pyrrolidin-1-ylcarbonyl)phenyl]methanamine

Database IDs

• MDL Number: MFCD07186285
• PubChem SID: 164314119
• PubChem CID: 16774756

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.104913
• LogD (pH = 7.4): -0.7996216
• Log P: 0.8028042
• Molar Refractivity: 60.9442 cm^3
• Polarizability: 23.160107 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.193

Product Information

• Purity: 95%