methyl[(1-phenylpyrrolidin-3-yl)methyl]amine

• ChemBase ID: 58112
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: c1(ccccc1)N1CC(CC1)CNC
• Canonical SMILES: CNCC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C12H18N2/c1-13-9-11-7-8-14(10-11)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3
• InChIKey: SANIGXYLRPTFNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(1-phenylpyrrolidin-3-yl)methyl]amine
• IUPAC Traditional name: methyl[(1-phenylpyrrolidin-3-yl)methyl]amine
• Synonyms: N-Methyl-1-(1-phenylpyrrolidin-3-yl)methanamine

Database IDs

• MDL Number: MFCD08059755
• PubChem SID: 162062875
• PubChem CID: 24275373

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4624912
• LogD (pH = 7.4): -0.9880776
• Log P: 1.7826366
• Molar Refractivity: 60.7612 cm^3
• Polarizability: 23.351952 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false