[(3S)-1-benzylpyrrolidin-3-yl]methanamine

• ChemBase ID: 808990
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(C[C@@H](CC1)CN)Cc1ccccc1
• Canonical SMILES: NC[C@@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C12H18N2/c13-8-12-6-7-14(10-12)9-11-4-2-1-3-5-11/h1-5,12H,6-10,13H2/t12-/m0/s1
• InChIKey: SUAKIVNGQVUKJA-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S)-1-benzylpyrrolidin-3-yl]methanamine
• IUPAC Traditional name: [(3S)-1-benzylpyrrolidin-3-yl]methanamine
• Synonyms: (S)-3-AMINOMETHYL-1-BENZYLPYRROLIDINE

Database IDs

• CAS Number: 229323-07-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.857482
• LogD (pH = 7.4): -2.761311
• Log P: 1.1834092
• Molar Refractivity: 60.1007 cm^3
• Polarizability: 23.75333 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%