N-[1-(1-benzofuran-2-yl)ethyl]cyclopentanamine

• ChemBase ID: 34985
• Molecular Formular: C15H19NO
• Molecular Mass: 229.31746
• Monoisotopic Mass: 229.14666423
• SMILES: c1(oc2c(c1)cccc2)C(NC1CCCC1)C
• Canonical SMILES: CC(c1cc2c(o1)cccc2)NC1CCCC1
• InChI: InChI=1S/C15H19NO/c1-11(16-13-7-3-4-8-13)15-10-12-6-2-5-9-14(12)17-15/h2,5-6,9-11,13,16H,3-4,7-8H2,1H3
• InChIKey: JHRWDISKRNAPNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-benzofuran-2-yl)ethyl]cyclopentanamine
• IUPAC Traditional name: N-[1-(1-benzofuran-2-yl)ethyl]cyclopentanamine
• Synonyms: N-[1-(1-Benzofuran-2-yl)ethyl]-N-cyclopentylamine

Database IDs

• MDL Number: MFCD11139914
• PubChem SID: 160998292
• PubChem CID: 25219582

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.26008356
• LogD (pH = 7.4): 1.5540959
• Log P: 3.3819962
• Molar Refractivity: 68.8566 cm^3
• Polarizability: 28.460943 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