1-benzyl-3-methylazetidin-3-amine

• ChemBase ID: 65275
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: C1N(CC1(C)N)Cc1ccccc1
• Canonical SMILES: CC1(N)CN(C1)Cc1ccccc1
• InChI: InChI=1S/C11H16N2/c1-11(12)8-13(9-11)7-10-5-3-2-4-6-10/h2-6H,7-9,12H2,1H3
• InChIKey: CDANDELGCYKWGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-methylazetidin-3-amine
• IUPAC Traditional name: 1-benzyl-3-methylazetidin-3-amine
• Synonyms: 3-Amino-3-methyl-N-benzylazetidine

Database IDs

• CAS Number: 943437-96-5
• MDL Number: MFCD18839235
• PubChem SID: 162031014
• PubChem CID: 59393608

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7269423
• LogD (pH = 7.4): -0.5484844
• Log P: 1.2864776
• Molar Refractivity: 54.8899 cm^3
• Polarizability: 21.906345 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%