(3S)-1-benzyl-N-methylpyrrolidin-3-amine

• ChemBase ID: 815957
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(C[C@H](CC1)NC)Cc1ccccc1
• Canonical SMILES: CN[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C12H18N2/c1-13-12-7-8-14(10-12)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-/m0/s1
• InChIKey: UEAYAIWNQQWSBK-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-benzyl-N-methylpyrrolidin-3-amine
• IUPAC Traditional name: (3S)-1-benzyl-N-methylpyrrolidin-3-amine
• Synonyms: (3S)-(+)-1-BENZYL-3-(METHYLAMINO)PYRROLIDINE

Database IDs

• CAS Number: 108963-18-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7696354
• LogD (pH = 7.4): -1.0949895
• Log P: 1.498441
• Molar Refractivity: 59.8917 cm^3
• Polarizability: 23.75333 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%