methyl[1-phenyl-2-(pyrrolidin-1-yl)ethyl]amine

• ChemBase ID: 76197
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(CC(c2ccccc2)NC)CCCC1
• Canonical SMILES: CNC(c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C13H20N2/c1-14-13(11-15-9-5-6-10-15)12-7-3-2-4-8-12/h2-4,7-8,13-14H,5-6,9-11H2,1H3
• InChIKey: ZINZYRWMDNKTBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[1-phenyl-2-(pyrrolidin-1-yl)ethyl]amine
• IUPAC Traditional name: methyl[1-phenyl-2-(pyrrolidin-1-yl)ethyl]amine
• Synonyms: (1-phenyl-2-pyrrolidinylethyl)methylamine

Database IDs

• CAS Number: 136329-39-0
• MDL Number: MFCD01862531
• PubChem SID: 162041105
• PubChem CID: 3805138

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.483561
• LogD (pH = 7.4): -0.15677202
• Log P: 2.0158038
• Molar Refractivity: 64.5363 cm^3
• Polarizability: 25.59966 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true