[1-(1-phenylethyl)pyrrolidin-3-yl]methanamine

• ChemBase ID: 18819
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(C(c2ccccc2)C)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)C(c1ccccc1)C
• InChI: InChI=1S/C13H20N2/c1-11(13-5-3-2-4-6-13)15-8-7-12(9-14)10-15/h2-6,11-12H,7-10,14H2,1H3
• InChIKey: KNCVIVHOXNPVNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1-phenylethyl)pyrrolidin-3-yl]methanamine
• IUPAC Traditional name: [1-(1-phenylethyl)pyrrolidin-3-yl]methanamine
• Synonyms: C-[1-(1-Phenyl-ethyl)-pyrrolidin-3-yl]-methylamine

Database IDs

• MDL Number: MFCD06630189
• PubChem SID: 160982126
• PubChem CID: 2980506

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.5807567
• LogD (pH = 7.4): -2.594192
• Log P: 1.5999842
• Molar Refractivity: 64.5195 cm^3
• Polarizability: 25.599857 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false