1-(3,4-dimethoxyphenyl)cyclopentane-1-carbonitrile

• ChemBase ID: 249094
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: C1(c2cc(c(cc2)OC)OC)(C#N)CCCC1
• Canonical SMILES: N#CC1(CCCC1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C14H17NO2/c1-16-12-6-5-11(9-13(12)17-2)14(10-15)7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3
• InChIKey: UNNOXLSDQWRFPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)cyclopentane-1-carbonitrile
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)cyclopentane-1-carbonitrile
• Synonyms: 1-(3,4-dimethoxyphenyl)cyclopentane-1-carbonitrile

Database IDs

• MDL Number: MFCD01897610
• PubChem SID: 164305004
• PubChem CID: 1284503

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8780124
• LogD (pH = 7.4): 2.8780124
• Log P: 2.8780124
• Molar Refractivity: 65.7466 cm^3
• Polarizability: 25.520544 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.684

Product Information

• Purity: 95%