ethyl(oxan-4-ylmethyl)amine

• ChemBase ID: 34336
• Molecular Formular: C8H17NO
• Molecular Mass: 143.22668
• Monoisotopic Mass: 143.13101417
• SMILES: C1COCCC1CNCC
• Canonical SMILES: CCNCC1CCOCC1
• InChI: InChI=1S/C8H17NO/c1-2-9-7-8-3-5-10-6-4-8/h8-9H,2-7H2,1H3
• InChIKey: SPIBNYIRDDCSOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl(oxan-4-ylmethyl)amine
• IUPAC Traditional name: ethyl(oxan-4-ylmethyl)amine
• Synonyms: N-(Tetrahydro-2H-pyran-4-ylmethyl)ethanamine

Database IDs

• CAS Number: 914260-86-9
• MDL Number: MFCD11053943
• PubChem SID: 160997643
• PubChem CID: 25219459

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6519952
• LogD (pH = 7.4): -2.4030018
• Log P: 0.5857163
• Molar Refractivity: 42.7355 cm^3
• Polarizability: 16.955612 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false