(2,2-dimethyloxan-4-yl)methanamine

• ChemBase ID: 802498
• Molecular Formular: C8H17NO
• Molecular Mass: 143.22668
• Monoisotopic Mass: 143.13101417
• SMILES: C(N)C1CC(OCC1)(C)C
• Canonical SMILES: NCC1CCOC(C1)(C)C
• InChI: InChI=1S/C8H17NO/c1-8(2)5-7(6-9)3-4-10-8/h7H,3-6,9H2,1-2H3
• InChIKey: PEBUOYQIAGLEJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-dimethyloxan-4-yl)methanamine
• IUPAC Traditional name: (2,2-dimethyloxan-4-yl)methanamine
• Synonyms: (2,2-DIMETHYLOXAN-4-YL)METHANAMINE

Database IDs

• CAS Number: 50675-25-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5306938
• LogD (pH = 7.4): -2.116346
• Log P: 0.49347967
• Molar Refractivity: 42.2693 cm^3
• Polarizability: 16.955612 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%