6-(3-methylphenoxy)-2-(2-methylphenyl)hexanenitrile

C20H23NO — CID 82137305

IUPAC6-(3-methylphenoxy)-2-(2-methylphenyl)hexanenitrile
SMILESCc1cccc(OCCCCC(C#N)c2ccccc2C)c1
InChIInChI=1S/C20H23NO/c1-16-8-7-11-19(14-16)22-13-6-5-10-18(15-21)20-12-4-3-9-17(20)2/h3-4,7-9,11-12,14,18H,5-6,10,13H2,1-2H3
InChIKeyISYYBVJQDRXDGA-UHFFFAOYSA-N
MW293.41 g/mol
LogP5.16
Rot. Bonds7

About 6-(3-methylphenoxy)-2-(2-methylphenyl)hexanenitrile

6-(3-methylphenoxy)-2-(2-methylphenyl)hexanenitrile (PubChem CID 82137305) has the molecular formula C20H23NO and a molecular weight of 293.41 g/mol. Its IUPAC name is 6-(3-methylphenoxy)-2-(2-methylphenyl)hexanenitrile.

Molecular Properties

Compound Name6-(3-methylphenoxy)-2-(2-methylphenyl)hexanenitrile
PubChem CID82137305
Molecular FormulaC20H23NO
Molecular Weight293.41 g/mol
Exact Mass293.18
IUPAC Name6-(3-methylphenoxy)-2-(2-methylphenyl)hexanenitrile
SMILESCc1cccc(OCCCCC(C#N)c2ccccc2C)c1
InChIInChI=1S/C20H23NO/c1-16-8-7-11-19(14-16)22-13-6-5-10-18(15-21)20-12-4-3-9-17(20)2/h3-4,7-9,11-12,14,18H,5-6,10,13H2,1-2H3
InChIKeyISYYBVJQDRXDGA-UHFFFAOYSA-N
XLogP5.16
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.41
LogP ≤ 55.16
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-methoxyphenoxy)-2-(2-methylphenyl)pentanenitrile
CID 82137321
6-(3-methylphenoxy)-2-phenylhexanenitrile
CID 82136903
2-(2,5-dimethylphenyl)-5-phenoxypentanenitrile
CID 82137856
4-(4-methylphenoxy)-2-(2-methylphenyl)butanenitrile
CID 82137294
4-(3,4-difluorophenoxy)-2-(2-methylphenyl)butanenitrile
CID 82137344
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
5-(3-methylphenoxy)-2-(2-methylphenyl)pentanoic acid
CID 82136641
2-(2-methylphenyl)-4-(4-propan-2-ylphenoxy)butanenitrile
CID 82137348
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

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylphenoxy)-2-(2-methylphenyl)hexanenitrile?
The IUPAC name of 6-(3-methylphenoxy)-2-(2-methylphenyl)hexanenitrile (CID 82137305) is 6-(3-methylphenoxy)-2-(2-methylphenyl)hexanenitrile.
What is the SMILES notation for 6-(3-methylphenoxy)-2-(2-methylphenyl)hexanenitrile?
The canonical SMILES for 6-(3-methylphenoxy)-2-(2-methylphenyl)hexanenitrile is Cc1cccc(OCCCCC(C#N)c2ccccc2C)c1.
What is the InChIKey of 6-(3-methylphenoxy)-2-(2-methylphenyl)hexanenitrile?
The InChIKey is ISYYBVJQDRXDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO/c1-16-8-7-11-19(14-16)22-13-6-5-10-18(15-21)20-12-4-3-9-17(20)2/h3-4,7-9,11-12,14,18H,5-6,10,13H2,1-2H3.
What are the key properties of 6-(3-methylphenoxy)-2-(2-methylphenyl)hexanenitrile?
6-(3-methylphenoxy)-2-(2-methylphenyl)hexanenitrile has a molecular weight of 293.41 g/mol, XLogP of 5.16, 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-(2-methylphenyl)hexanenitrile is sourced from PubChem (CID 82137305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).