3-methoxy-3-methylbutan-1-amine

• ChemBase ID: 60623
• Molecular Formular: C6H15NO
• Molecular Mass: 117.1894
• Monoisotopic Mass: 117.11536411
• SMILES: CC(CCN)(OC)C
• Canonical SMILES: NCCC(OC)(C)C
• InChI: InChI=1S/C6H15NO/c1-6(2,8-3)4-5-7/h4-5,7H2,1-3H3
• InChIKey: CLOYVCHXXWLKSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-3-methylbutan-1-amine
• IUPAC Traditional name: 3-methoxy-3-methylbutan-1-amine
• Synonyms: (3-Methoxy-3-methylbutyl)amine

Database IDs

• CAS Number: 1268153-93-0
• MDL Number: MFCD18916994
• PubChem SID: 162026364
• PubChem CID: 22273167

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9373748
• LogD (pH = 7.4): -2.4647067
• Log P: 0.084677055
• Molar Refractivity: 34.8847 cm^3
• Polarizability: 14.000582 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false