1-(1-benzylpyrrolidin-3-yl)ethan-1-amine

• ChemBase ID: 247992
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(CC(CC1)C(N)C)Cc1ccccc1
• Canonical SMILES: CC(C1CCN(C1)Cc1ccccc1)N
• InChI: InChI=1S/C13H20N2/c1-11(14)13-7-8-15(10-13)9-12-5-3-2-4-6-12/h2-6,11,13H,7-10,14H2,1H3
• InChIKey: MVLOUNCMDFCYHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzylpyrrolidin-3-yl)ethan-1-amine
• IUPAC Traditional name: 1-(1-benzylpyrrolidin-3-yl)ethanamine
• Synonyms: 1-(1-benzylpyrrolidin-3-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD22057269
• PubChem SID: 164303902
• PubChem CID: 19000545

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.537421
• LogD (pH = 7.4): -2.6015022
• Log P: 1.5999842
• Molar Refractivity: 64.5195 cm^3
• Polarizability: 25.600323 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.551

Product Information

• Purity: 95%