(2-methyloxan-4-yl)methanamine hydrochloride

• ChemBase ID: 246286
• Molecular Formular: C7H16ClNO
• Molecular Mass: 165.66104
• Monoisotopic Mass: 165.09204182
• SMILES: O1C(CC(CN)CC1)C.Cl
• Canonical SMILES: NCC1CCOC(C1)C.Cl
• InChI: InChI=1S/C7H15NO.ClH/c1-6-4-7(5-8)2-3-9-6;/h6-7H,2-5,8H2,1H3;1H
• InChIKey: JDTKWRCQTZUVGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methyloxan-4-yl)methanamine hydrochloride
• IUPAC Traditional name: (2-methyloxan-4-yl)methanamine hydrochloride
• Synonyms: (2-methyloxan-4-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD23144271
• PubChem SID: 164302196
• PubChem CID: 71757940

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.811277
• LogD (pH = 7.4): -2.3971229
• Log P: 0.21290301
• Molar Refractivity: 37.6311 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: 141 - 143°C
• Hydrophobicity(logP): 0.106

Product Information

• Purity: 95%