[2-(propan-2-yl)oxan-3-yl]methanamine hydrochloride

• ChemBase ID: 234888
• Molecular Formular: C9H20ClNO
• Molecular Mass: 193.7142
• Monoisotopic Mass: 193.12334195
• SMILES: C1(C(CN)CCCO1)C(C)C.Cl
• Canonical SMILES: NCC1CCCOC1C(C)C.Cl
• InChI: InChI=1S/C9H19NO.ClH/c1-7(2)9-8(6-10)4-3-5-11-9;/h7-9H,3-6,10H2,1-2H3;1H
• InChIKey: NLDPMUDKZYBNKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(propan-2-yl)oxan-3-yl]methanamine hydrochloride
• IUPAC Traditional name: (2-isopropyloxan-3-yl)methanamine hydrochloride
• Synonyms: [2-(propan-2-yl)oxan-3-yl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD22056332
• PubChem SID: 164290798
• PubChem CID: 71755384

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8806388
• LogD (pH = 7.4): -1.4221101
• Log P: 1.1419549
• Molar Refractivity: 46.5279 cm^3
• Polarizability: 18.799707 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 1.527

Product Information

• Purity: 95%