6-(3-methylphenoxy)-2-phenylhexanenitrile

C19H21NO — CID 82136903

IUPAC6-(3-methylphenoxy)-2-phenylhexanenitrile
SMILESCc1cccc(OCCCCC(C#N)c2ccccc2)c1
InChIInChI=1S/C19H21NO/c1-16-8-7-12-19(14-16)21-13-6-5-11-18(15-20)17-9-3-2-4-10-17/h2-4,7-10,12,14,18H,5-6,11,13H2,1H3
InChIKeySHRBYWXDWFUGFV-UHFFFAOYSA-N
MW279.38 g/mol
LogP4.85
Rot. Bonds7

About 6-(3-methylphenoxy)-2-phenylhexanenitrile

6-(3-methylphenoxy)-2-phenylhexanenitrile (PubChem CID 82136903) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 6-(3-methylphenoxy)-2-phenylhexanenitrile.

Molecular Properties

Compound Name6-(3-methylphenoxy)-2-phenylhexanenitrile
PubChem CID82136903
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name6-(3-methylphenoxy)-2-phenylhexanenitrile
SMILESCc1cccc(OCCCCC(C#N)c2ccccc2)c1
InChIInChI=1S/C19H21NO/c1-16-8-7-12-19(14-16)21-13-6-5-11-18(15-20)17-9-3-2-4-10-17/h2-4,7-10,12,14,18H,5-6,11,13H2,1H3
InChIKeySHRBYWXDWFUGFV-UHFFFAOYSA-N
XLogP4.85
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(3,5-dimethylphenoxy)-2-phenylpentanenitrile
CID 82136917
6-(3-methylphenoxy)-2-(2-methylphenyl)hexanenitrile
CID 82137305
2-(3-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile
CID 82137803
3-[1-cyano-3-(3-methylphenoxy)propyl]benzonitrile
CID 82137699
2-(4-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile
CID 82137627
2-(4-fluorophenyl)-6-phenoxyhexanenitrile
CID 82137114
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
2-(3-fluorophenyl)-5-phenoxypentanenitrile
CID 82137523
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
2-(4-methoxyphenyl)-5-phenoxypentanenitrile
CID 82137631
2-(2,5-dimethylphenyl)-5-phenoxypentanenitrile
CID 82137856
4-(2,5-dimethylphenoxy)-2-phenylbutanenitrile
CID 82136950

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylphenoxy)-2-phenylhexanenitrile?
The IUPAC name of 6-(3-methylphenoxy)-2-phenylhexanenitrile (CID 82136903) is 6-(3-methylphenoxy)-2-phenylhexanenitrile.
What is the SMILES notation for 6-(3-methylphenoxy)-2-phenylhexanenitrile?
The canonical SMILES for 6-(3-methylphenoxy)-2-phenylhexanenitrile is Cc1cccc(OCCCCC(C#N)c2ccccc2)c1.
What is the InChIKey of 6-(3-methylphenoxy)-2-phenylhexanenitrile?
The InChIKey is SHRBYWXDWFUGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c1-16-8-7-12-19(14-16)21-13-6-5-11-18(15-20)17-9-3-2-4-10-17/h2-4,7-10,12,14,18H,5-6,11,13H2,1H3.
What are the key properties of 6-(3-methylphenoxy)-2-phenylhexanenitrile?
6-(3-methylphenoxy)-2-phenylhexanenitrile has a molecular weight of 279.38 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylphenoxy)-2-phenylhexanenitrile is sourced from PubChem (CID 82136903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).