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

• ChemBase ID: 13480
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1cc(oc1C)CNC1CCCC1
• Canonical SMILES: Cc1ccc(o1)CNC1CCCC1
• InChI: InChI=1S/C11H17NO/c1-9-6-7-11(13-9)8-12-10-4-2-3-5-10/h6-7,10,12H,2-5,8H2,1H3
• InChIKey: XGCFNYDOXGOOMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00972782
• PubChem SID: 160976787
• PubChem CID: 850919

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8274347
• LogD (pH = 7.4): 0.72654605
• Log P: 2.1461046
• Molar Refractivity: 53.2598 cm^3
• Polarizability: 20.80264 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