1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylethan-1-one

• ChemBase ID: 241270
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: N1(C(=O)Cc2ccccc2)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C13H18N2O/c14-9-12-6-7-15(10-12)13(16)8-11-4-2-1-3-5-11/h1-5,12H,6-10,14H2
• InChIKey: QODHPVUEPSNBEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylethan-1-one
• IUPAC Traditional name: 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylethanone
• Synonyms: 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylethan-1-one

Database IDs

• MDL Number: MFCD16675113
• PubChem SID: 164297180
• PubChem CID: 62062325

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.489064
• LogD (pH = 7.4): -1.7747864
• Log P: 0.5201702
• Molar Refractivity: 64.4812 cm^3
• Polarizability: 25.228521 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.322

Product Information

• Purity: 95%