N-(furan-2-ylmethyl)-1-(prop-2-en-1-yl)cyclohexan-1-amine

• ChemBase ID: 16675
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: C1(NCc2ccco2)(CCCCC1)CC=C
• Canonical SMILES: C=CCC1(CCCCC1)NCc1ccco1
• InChI: InChI=1S/C14H21NO/c1-2-8-14(9-4-3-5-10-14)15-12-13-7-6-11-16-13/h2,6-7,11,15H,1,3-5,8-10,12H2
• InChIKey: NVTFIRHTMPPACV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-1-(prop-2-en-1-yl)cyclohexan-1-amine
• IUPAC Traditional name: N-(furan-2-ylmethyl)-1-(prop-2-en-1-yl)cyclohexan-1-amine
• Synonyms: (1-Allyl-cyclohexyl)-furan-2-ylmethyl-amine

Database IDs

• MDL Number: MFCD06589782
• PubChem SID: 160979982
• PubChem CID: 601150

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.26902217
• LogD (pH = 7.4): 1.6935866
• Log P: 3.3347917
• Molar Refractivity: 66.5184 cm^3
• Polarizability: 26.177444 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false