N-(2,3-dihydro-1-benzofuran-5-ylmethyl)cyclopentanamine

• ChemBase ID: 269768
• Molecular Formular: C14H19NO
• Molecular Mass: 217.30676
• Monoisotopic Mass: 217.14666423
• SMILES: c12c(OCC2)ccc(c1)CNC1CCCC1
• Canonical SMILES: C1CCC(C1)NCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C14H19NO/c1-2-4-13(3-1)15-10-11-5-6-14-12(9-11)7-8-16-14/h5-6,9,13,15H,1-4,7-8,10H2
• InChIKey: FCTZRKSFMSTWPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1-benzofuran-5-ylmethyl)cyclopentanamine
• IUPAC Traditional name: N-(2,3-dihydro-1-benzofuran-5-ylmethyl)cyclopentanamine
• Synonyms: N-(2,3-dihydro-1-benzofuran-5-ylmethyl)cyclopentanamine

Database IDs

• MDL Number: MFCD12065154
• PubChem SID: 164325678
• PubChem CID: 43803961

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4481002
• LogD (pH = 7.4): 0.28787553
• Log P: 2.7685137
• Molar Refractivity: 65.492 cm^3
• Polarizability: 25.739153 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.036

Product Information

• Purity: 95%