N,2,2-trimethyloxan-4-amine

• ChemBase ID: 122499
• Molecular Formular: C8H17NO
• Molecular Mass: 143.22668
• Monoisotopic Mass: 143.13101417
• SMILES: C1(OCCC(C1)NC)(C)C
• Canonical SMILES: CNC1CCOC(C1)(C)C
• InChI: InChI=1S/C8H17NO/c1-8(2)6-7(9-3)4-5-10-8/h7,9H,4-6H2,1-3H3
• InChIKey: RQZSZVXPVMGSAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2,2-trimethyloxan-4-amine
• IUPAC Traditional name: N,2,2-trimethyloxan-4-amine
• Synonyms: (2,2-dimethyltetrahydro-2H-pyran-4-yl)methylamine; N,2,2-trimethyltetrahydro-2H-pyran-4-amine

Database IDs

• CAS Number: 90226-98-5
• MDL Number: MFCD09749780
• PubChem SID: 162216852
• PubChem CID: 13764667

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.76737
• LogD (pH = 7.4): -2.3455932
• Log P: 0.46545932
• Molar Refractivity: 42.2259 cm^3
• Polarizability: 16.955612 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true