2-(1-benzylpyrrolidin-3-yl)ethan-1-amine

• ChemBase ID: 50469
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(Cc2ccccc2)CC(CC1)CCN
• Canonical SMILES: NCCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C13H20N2/c14-8-6-13-7-9-15(11-13)10-12-4-2-1-3-5-12/h1-5,13H,6-11,14H2
• InChIKey: IBSQNIPUVCQZAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzylpyrrolidin-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1-benzylpyrrolidin-3-yl)ethanamine
• Synonyms: 2-(1-Benzyl-3-pyrrolidinyl)ethylamine; 2-(1-benzylpyrrolidin-3-yl)ethanamine

Database IDs

• CAS Number: 130927-84-3
• MDL Number: MFCD03790943
• PubChem SID: 162055232
• PubChem CID: 44607681

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.8894014
• LogD (pH = 7.4): -3.4912825
• Log P: 1.5864211
• Molar Refractivity: 64.8005 cm^3
• Polarizability: 25.600323 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false