(1,4-dioxan-2-ylmethyl)(methyl)amine

• ChemBase ID: 118293
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: O1C(COCC1)CNC
• Canonical SMILES: CNCC1COCCO1
• InChI: InChI=1S/C6H13NO2/c1-7-4-6-5-8-2-3-9-6/h6-7H,2-5H2,1H3
• InChIKey: YYQGIBVMSBPIEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,4-dioxan-2-ylmethyl)(methyl)amine; [(1,4-dioxan-2-yl)methyl](methyl)amine
• IUPAC Traditional name: (1,4-dioxan-2-ylmethyl)(methyl)amine
• Synonyms: (1,4-dioxan-2-ylmethyl)methylamine; [1,4]DIOXAN-2-YLMETHYL-METHYL-AMINE

Database IDs

• CAS Number: 264254-04-8
• MDL Number: MFCD03990506
• PubChem SID: 162090051
• PubChem CID: 3614772

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5864053
• LogD (pH = 7.4): -2.5800471
• Log P: -0.39858738
• Molar Refractivity: 34.4816 cm^3
• Polarizability: 13.976185 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.496

Product Information

• Purity: 95+%; 98%