methyl[(oxan-2-yl)methyl]amine hydrochloride

• ChemBase ID: 806737
• Molecular Formular: C7H16ClNO
• Molecular Mass: 165.66104
• Monoisotopic Mass: 165.09204182
• SMILES: Cl.N(CC1OCCCC1)C
• Canonical SMILES: CNCC1CCCCO1.Cl
• InChI: InChI=1S/C7H15NO.ClH/c1-8-6-7-4-2-3-5-9-7;/h7-8H,2-6H2,1H3;1H
• InChIKey: KWDBVPCCEURKSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(oxan-2-yl)methyl]amine hydrochloride
• IUPAC Traditional name: methyl(oxan-2-ylmethyl)amine hydrochloride
• Synonyms: METHYL-(TETRAHYDRO-PYRAN-2-YLMETHYL)-AMINE HYDROCHLORIDE

Database IDs

• CAS Number: 23008-93-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5375953
• LogD (pH = 7.4): -1.6982005
• Log P: 0.6702792
• Molar Refractivity: 37.5491 cm^3
• Polarizability: 15.112169 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%