(1-benzyl-5-methylpyrrolidin-3-yl)methanamine

• ChemBase ID: 241791
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(C(CC(C1)CN)C)Cc1ccccc1
• Canonical SMILES: NCC1CC(N(C1)Cc1ccccc1)C
• InChI: InChI=1S/C13H20N2/c1-11-7-13(8-14)10-15(11)9-12-5-3-2-4-6-12/h2-6,11,13H,7-10,14H2,1H3
• InChIKey: BIDKDUYMXXPICF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzyl-5-methylpyrrolidin-3-yl)methanamine
• IUPAC Traditional name: (1-benzyl-5-methylpyrrolidin-3-yl)methanamine
• Synonyms: (1-benzyl-5-methylpyrrolidin-3-yl)methanamine

Database IDs

• MDL Number: MFCD22565926
• PubChem SID: 164297701
• PubChem CID: 71756879

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.5810957
• LogD (pH = 7.4): -2.5948043
• Log P: 1.5999842
• Molar Refractivity: 64.5195 cm^3
• Polarizability: 25.60032 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.761

Product Information

• Purity: 95%