(1-benzylazetidin-2-yl)methanamine

• ChemBase ID: 259297
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: N1(Cc2ccccc2)CCC1CN
• Canonical SMILES: NCC1CCN1Cc1ccccc1
• InChI: InChI=1S/C11H16N2/c12-8-11-6-7-13(11)9-10-4-2-1-3-5-10/h1-5,11H,6-9,12H2
• InChIKey: VEWIYLBNEGSCTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzylazetidin-2-yl)methanamine
• IUPAC Traditional name: (1-benzylazetidin-2-yl)methanamine
• Synonyms: (1-benzylazetidin-2-yl)methanamine; C-(1-Benzyl-azetidin-2-yl)-methylamine

Database IDs

• CAS Number: 46193-94-6
• MDL Number: MFCD06658338
• PubChem SID: 164315207
• PubChem CID: 11789748

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9952846
• LogD (pH = 7.4): -1.0071232
• Log P: 1.0658606
• Molar Refractivity: 55.1171 cm^3
• Polarizability: 21.906345 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.493

Product Information

• Purity: 95%; 96%