(4-methyloxan-4-yl)methanamine hydrochloride

• ChemBase ID: 236273
• Molecular Formular: C7H16ClNO
• Molecular Mass: 165.66104
• Monoisotopic Mass: 165.09204182
• SMILES: C1(CN)(CCOCC1)C.Cl
• Canonical SMILES: NCC1(C)CCOCC1.Cl
• InChI: InChI=1S/C7H15NO.ClH/c1-7(6-8)2-4-9-5-3-7;/h2-6,8H2,1H3;1H
• InChIKey: QJWQIXZFPIKZTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyloxan-4-yl)methanamine hydrochloride
• IUPAC Traditional name: (4-methyloxan-4-yl)methanamine hydrochloride
• Synonyms: (4-methyloxan-4-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD22196556
• PubChem SID: 164292183
• PubChem CID: 66570776

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8408594
• LogD (pH = 7.4): -2.2215364
• Log P: 0.17432883
• Molar Refractivity: 37.6104 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: 249 - 251°C
• Hydrophobicity(logP): 0.106

Product Information

• Purity: 95%