1-(oxan-3-yl)ethan-1-amine hydrochloride

• ChemBase ID: 248581
• Molecular Formular: C7H16ClNO
• Molecular Mass: 165.66104
• Monoisotopic Mass: 165.09204182
• SMILES: C1(C(N)C)COCCC1.Cl
• Canonical SMILES: CC(C1CCCOC1)N.Cl
• InChI: InChI=1S/C7H15NO.ClH/c1-6(8)7-3-2-4-9-5-7;/h6-7H,2-5,8H2,1H3;1H
• InChIKey: CPHBDOYIYBNGNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-3-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(oxan-3-yl)ethanamine hydrochloride
• Synonyms: 1-(oxan-3-yl)ethan-1-amine hydrochloride

Database IDs

• PubChem SID: 164304491
• PubChem CID: 71758531

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.772623
• LogD (pH = 7.4): -2.4543211
• Log P: 0.25445974
• Molar Refractivity: 37.5323 cm^3
• Polarizability: 15.112169 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -0.104

Product Information

• Purity: 95%