[1-(2-phenylethyl)pyrrolidin-2-yl]methanamine

• ChemBase ID: 235605
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(CCc2ccccc2)C(CN)CCC1
• Canonical SMILES: NCC1CCCN1CCc1ccccc1
• InChI: InChI=1S/C13H20N2/c14-11-13-7-4-9-15(13)10-8-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11,14H2
• InChIKey: BUUPCNSSZPMOOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-phenylethyl)pyrrolidin-2-yl]methanamine
• IUPAC Traditional name: [1-(2-phenylethyl)pyrrolidin-2-yl]methanamine
• Synonyms: [1-(2-phenylethyl)pyrrolidin-2-yl]methanamine

Database IDs

• MDL Number: MFCD10003525
• PubChem SID: 164291515
• PubChem CID: 12829009

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.042574
• LogD (pH = 7.4): -0.7350429
• Log P: 1.8718845
• Molar Refractivity: 64.5167 cm^3
• Polarizability: 25.522182 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.28

Product Information

• Purity: 95%