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

• ChemBase ID: 55661
• Molecular Formular: C8H14ClNO
• Molecular Mass: 175.65586
• Monoisotopic Mass: 175.07639175
• SMILES: o1c(ccc1C)CNCC.Cl
• Canonical SMILES: CCNCc1ccc(o1)C.Cl
• InChI: InChI=1S/C8H13NO.ClH/c1-3-9-6-8-5-4-7(2)10-8;/h4-5,9H,3,6H2,1-2H3;1H
• InChIKey: JCILCCYNHXICCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175915-12-5
• MDL Number: MFCD18071409
• PubChem SID: 162060424
• PubChem CID: 53433868

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.661148
• LogD (pH = 7.4): 0.010006642
• Log P: 1.1482105
• Molar Refractivity: 41.5952 cm^3
• Polarizability: 16.003963 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false