[(azetidin-3-yl)methyl]dimethylamine dihydrochloride

• ChemBase ID: 795838
• Molecular Formular: C6H16Cl2N2
• Molecular Mass: 187.11064
• Monoisotopic Mass: 186.06905388
• SMILES: Cl.Cl.C(N(C)C)C1CNC1
• Canonical SMILES: CN(CC1CNC1)C.Cl.Cl
• InChI: InChI=1S/C6H14N2.2ClH/c1-8(2)5-6-3-7-4-6;;/h6-7H,3-5H2,1-2H3;2*1H
• InChIKey: ZVHHFWKWIVLISO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(azetidin-3-yl)methyl]dimethylamine dihydrochloride
• IUPAC Traditional name: (azetidin-3-ylmethyl)dimethylamine dihydrochloride
• Synonyms: 1-(Azetidin-3-yl)-N,N-diMethylMethanaMine dihydrochloride

Database IDs

• CAS Number: 321890-22-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.685586
• LogD (pH = 7.4): -3.6694627
• Log P: -0.29197305
• Molar Refractivity: 35.3009 cm^3
• Polarizability: 14.118806 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%