N-(furan-2-ylmethyl)-2,3-dimethylcyclohexan-1-amine

• ChemBase ID: 35650
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: c1(occc1)CNC1C(C(CCC1)C)C
• Canonical SMILES: CC1CCCC(C1C)NCc1ccco1
• InChI: InChI=1S/C13H21NO/c1-10-5-3-7-13(11(10)2)14-9-12-6-4-8-15-12/h4,6,8,10-11,13-14H,3,5,7,9H2,1-2H3
• InChIKey: GWSWIBYDUGAKRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-2,3-dimethylcyclohexan-1-amine
• IUPAC Traditional name: N-(furan-2-ylmethyl)-2,3-dimethylcyclohexan-1-amine
• Synonyms: N-(2,3-Dimethylcyclohexyl)-N-(2-furylmethyl)amine

Database IDs

• MDL Number: MFCD11146905
• PubChem SID: 160998957
• PubChem CID: 25219737

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.029372884
• LogD (pH = 7.4): 1.3824253
• Log P: 3.0431037
• Molar Refractivity: 61.7313 cm^3
• Polarizability: 24.569033 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