N-(furan-3-ylmethyl)cyclohexanamine hydrochloride

• ChemBase ID: 12867
• Molecular Formular: C11H18ClNO
• Molecular Mass: 215.71972
• Monoisotopic Mass: 215.10769188
• SMILES: c1c(coc1)CNC1CCCCC1.Cl
• Canonical SMILES: C1CCC(CC1)NCc1cocc1.Cl
• InChI: InChI=1S/C11H17NO.ClH/c1-2-4-11(5-3-1)12-8-10-6-7-13-9-10;/h6-7,9,11-12H,1-5,8H2;1H
• InChIKey: DANMOFJBKXRGJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-3-ylmethyl)cyclohexanamine hydrochloride
• IUPAC Traditional name: N-(furan-3-ylmethyl)cyclohexanamine hydrochloride
• Synonyms: Cyclohexyl-furan-3-ylmethyl-amine hydrochloride

Database IDs

• CAS Number: 435345-12-3
• MDL Number: MFCD06800476
• PubChem SID: 160976174
• PubChem CID: 45074815

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.682212
• LogD (pH = 7.4): 0.5036413
• Log P: 2.4711106
• Molar Refractivity: 52.8336 cm^3
• Polarizability: 20.879097 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