2-(1-benzyl-5-methylpyrrolidin-3-yl)ethan-1-amine

• ChemBase ID: 241814
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: N1(C(CC(C1)CCN)C)Cc1ccccc1
• Canonical SMILES: NCCC1CC(N(C1)Cc1ccccc1)C
• InChI: InChI=1S/C14H22N2/c1-12-9-14(7-8-15)11-16(12)10-13-5-3-2-4-6-13/h2-6,12,14H,7-11,15H2,1H3
• InChIKey: MNHIPMWKEKKGBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-5-methylpyrrolidin-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1-benzyl-5-methylpyrrolidin-3-yl)ethanamine
• Synonyms: 2-(1-benzyl-5-methylpyrrolidin-3-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD22578477
• PubChem SID: 164297724
• PubChem CID: 71756885

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.4954906
• LogD (pH = 7.4): -3.3175848
• Log P: 2.0029962
• Molar Refractivity: 69.2193 cm^3
• Polarizability: 27.447319 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.29

Product Information

• Purity: 95%