1-(oxan-4-yl)propan-2-amine hydrochloride

• ChemBase ID: 285790
• Molecular Formular: C8H18ClNO
• Molecular Mass: 179.68762
• Monoisotopic Mass: 179.10769188
• SMILES: O1CCC(CC(N)C)CC1.Cl
• Canonical SMILES: CC(CC1CCOCC1)N.Cl
• InChI: InChI=1S/C8H17NO.ClH/c1-7(9)6-8-2-4-10-5-3-8;/h7-8H,2-6,9H2,1H3;1H
• InChIKey: WRDHCSRNQXUDMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-yl)propan-2-amine hydrochloride
• IUPAC Traditional name: 1-(oxan-4-yl)propan-2-amine hydrochloride
• Synonyms: 1-(oxan-4-yl)propan-2-amine hydrochloride

Database IDs

• MDL Number: MFCD21602634
• PubChem SID: 180671321
• PubChem CID: 68720808

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4480388
• LogD (pH = 7.4): -2.1476893
• Log P: 0.57951796
• Molar Refractivity: 42.3091 cm^3
• Polarizability: 16.955612 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 0.425

Product Information

• Purity: 95%