N-(furan-2-ylmethyl)-2-methylcyclohexan-1-amine

• ChemBase ID: 35656
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: c1(occc1)CNC1C(C)CCCC1
• Canonical SMILES: CC1CCCCC1NCc1ccco1
• InChI: InChI=1S/C12H19NO/c1-10-5-2-3-7-12(10)13-9-11-6-4-8-14-11/h4,6,8,10,12-13H,2-3,5,7,9H2,1H3
• InChIKey: NBHGOQKKOCVQLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-2-methylcyclohexan-1-amine
• IUPAC Traditional name: N-(furan-2-ylmethyl)-2-methylcyclohexan-1-amine
• Synonyms: N-(2-Furylmethyl)-N-(2-methylcyclohexyl)amine

Database IDs

• MDL Number: MFCD01135365
• PubChem SID: 160998963
• PubChem CID: 2852556

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.30151147
• LogD (pH = 7.4): 1.1378165
• Log P: 2.7560847
• Molar Refractivity: 57.1827 cm^3
• Polarizability: 22.724266 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