2-(oxan-2-yl)ethan-1-amine

• ChemBase ID: 19205
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: O1C(CCN)CCCC1
• Canonical SMILES: NCCC1CCCCO1
• InChI: InChI=1S/C7H15NO/c8-5-4-7-3-1-2-6-9-7/h7H,1-6,8H2
• InChIKey: XHMSRGDEBWJLBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(oxan-2-yl)ethanamine
• Synonyms: 2-(Tetrahydro-pyran-2-yl)-ethylamine; 2-(oxan-2-yl)ethan-1-amine; 2-(Tetrahydro-2H-pyran-2-yl)ethanamine

Database IDs

• CAS Number: 40500-01-4
• MDL Number: MFCD08273907
• PubChem SID: 160982512
• PubChem CID: 17750935

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7245915
• LogD (pH = 7.4): -2.257042
• Log P: 0.29765856
• Molar Refractivity: 37.6399 cm^3
• Polarizability: 15.112169 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.61

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%