N-[(5-methylfuran-2-yl)methyl]cyclopropanamine hydrochloride

• ChemBase ID: 55574
• Molecular Formular: C9H14ClNO
• Molecular Mass: 187.66656
• Monoisotopic Mass: 187.07639175
• SMILES: o1c(ccc1C)CNC1CC1.Cl
• Canonical SMILES: Cc1ccc(o1)CNC1CC1.Cl
• InChI: InChI=1S/C9H13NO.ClH/c1-7-2-5-9(11-7)6-10-8-3-4-8;/h2,5,8,10H,3-4,6H2,1H3;1H
• InChIKey: PWJIYEMNFPUNHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18071408
• PubChem SID: 162060337
• PubChem CID: 56773625

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3238533
• LogD (pH = 7.4): 0.40616432
• Log P: 1.2569672
• Molar Refractivity: 44.0578 cm^3
• Polarizability: 17.116032 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