N-[(5-methylfuran-2-yl)methyl]cyclohexanamine

• ChemBase ID: 13481
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: c1cc(oc1C)CNC1CCCCC1
• Canonical SMILES: Cc1ccc(o1)CNC1CCCCC1
• InChI: InChI=1S/C12H19NO/c1-10-7-8-12(14-10)9-13-11-5-3-2-4-6-11/h7-8,11,13H,2-6,9H2,1H3
• InChIKey: NQTVZPSKHVADEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylfuran-2-yl)methyl]cyclohexanamine
• IUPAC Traditional name: N-[(5-methylfuran-2-yl)methyl]cyclohexanamine
• Synonyms: Cyclohexyl-(5-methyl-furan-2-ylmethyl)-amine

Database IDs

• MDL Number: MFCD03725049
• PubChem SID: 160976788
• PubChem CID: 1082635

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.42320722
• LogD (pH = 7.4): 1.0829223
• Log P: 2.5906732
• Molar Refractivity: 57.8608 cm^3
• Polarizability: 22.646793 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