[4-(2-methoxyethyl)oxan-4-yl]methanamine

• ChemBase ID: 37503
• Molecular Formular: C9H19NO2
• Molecular Mass: 173.25266
• Monoisotopic Mass: 173.14157885
• SMILES: C1COCCC1(CCOC)CN
• Canonical SMILES: COCCC1(CN)CCOCC1
• InChI: InChI=1S/C9H19NO2/c1-11-5-2-9(8-10)3-6-12-7-4-9/h2-8,10H2,1H3
• InChIKey: ASAQIHMTUYVBOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-methoxyethyl)oxan-4-yl]methanamine
• IUPAC Traditional name: [4-(2-methoxyethyl)oxan-4-yl]methanamine
• Synonyms: {[4-(2-Methoxyethyl)tetrahydro-2H-pyran-4-yl]-methyl}amine

Database IDs

• MDL Number: MFCD12028173
• PubChem SID: 161000810
• PubChem CID: 25220540

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1894023
• LogD (pH = 7.4): -2.56224
• Log P: -0.17465462
• Molar Refractivity: 48.8913 cm^3
• Polarizability: 19.48863 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false