4-[(4-methoxyphenyl)methoxy]butanenitrile

• ChemBase ID: 243994
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: N#CCCCOCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)COCCCC#N
• InChI: InChI=1S/C12H15NO2/c1-14-12-6-4-11(5-7-12)10-15-9-3-2-8-13/h4-7H,2-3,9-10H2,1H3
• InChIKey: WROFRRSYFNNNDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methoxyphenyl)methoxy]butanenitrile
• IUPAC Traditional name: 4-[(4-methoxyphenyl)methoxy]butanenitrile
• Synonyms: 4-[(4-methoxyphenyl)methoxy]butanenitrile

Database IDs

• MDL Number: MFCD11147567
• PubChem SID: 164299904
• PubChem CID: 28491043

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7529573
• LogD (pH = 7.4): 1.7529573
• Log P: 1.7529573
• Molar Refractivity: 58.6066 cm^3
• Polarizability: 22.580141 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.694

Product Information

• Purity: 95%