[(5-methylfuran-2-yl)methyl](propan-2-yl)amine hydrochloride

• ChemBase ID: 55573
• Molecular Formular: C9H16ClNO
• Molecular Mass: 189.68244
• Monoisotopic Mass: 189.09204182
• SMILES: o1c(ccc1C)CNC(C)C.Cl
• Canonical SMILES: CC(NCc1ccc(o1)C)C.Cl
• InChI: InChI=1S/C9H15NO.ClH/c1-7(2)10-6-9-5-4-8(3)11-9;/h4-5,7,10H,6H2,1-3H3;1H
• InChIKey: BHHWPGHSOGFGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-methylfuran-2-yl)methyl](propan-2-yl)amine hydrochloride
• IUPAC Traditional name: isopropyl[(5-methylfuran-2-yl)methyl]amine hydrochloride
• Synonyms: N-[(5-Methyl-2-furyl)methyl]propan-2-amine hydrochloride; [(5-methylfuran-2-yl)methyl](propan-2-yl)amine hydrochloride

Database IDs

• MDL Number: MFCD12197240
• PubChem SID: 162060336
• PubChem CID: 45791631

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2954375
• LogD (pH = 7.4): 0.3490509
• Log P: 1.5647856
• Molar Refractivity: 46.014 cm^3
• Polarizability: 17.847626 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.023

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%