(1-benzylazetidin-3-yl)methanamine

• ChemBase ID: 50391
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: N1(CC(C1)CN)Cc1ccccc1
• Canonical SMILES: NCC1CN(C1)Cc1ccccc1
• InChI: InChI=1S/C11H16N2/c12-6-11-8-13(9-11)7-10-4-2-1-3-5-10/h1-5,11H,6-9,12H2
• InChIKey: UMJRHEQDUBTCKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzylazetidin-3-yl)methanamine
• IUPAC Traditional name: (1-benzylazetidin-3-yl)methanamine
• Synonyms: (1-Benzyl-3-azetidinyl)methanamine

Database IDs

• MDL Number: MFCD13562971
• PubChem SID: 162055154
• PubChem CID: 53346576

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.018735
• LogD (pH = 7.4): -1.9314232
• Log P: 0.99991965
• Molar Refractivity: 55.1389 cm^3
• Polarizability: 21.906347 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