2-methyl-6-(4-methylphenoxy)-2-phenylhexanenitrile

C20H23NO — CID 82137397

IUPAC2-methyl-6-(4-methylphenoxy)-2-phenylhexanenitrile
SMILESCc1ccc(OCCCCC(C)(C#N)c2ccccc2)cc1
InChIInChI=1S/C20H23NO/c1-17-10-12-19(13-11-17)22-15-7-6-14-20(2,16-21)18-8-4-3-5-9-18/h3-5,8-13H,6-7,14-15H2,1-2H3
InChIKeyCVDRFMZZOAXWDH-UHFFFAOYSA-N
MW293.41 g/mol
LogP5.03
Rot. Bonds7

About 2-methyl-6-(4-methylphenoxy)-2-phenylhexanenitrile

2-methyl-6-(4-methylphenoxy)-2-phenylhexanenitrile (PubChem CID 82137397) has the molecular formula C20H23NO and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-methyl-6-(4-methylphenoxy)-2-phenylhexanenitrile.

Molecular Properties

Compound Name2-methyl-6-(4-methylphenoxy)-2-phenylhexanenitrile
PubChem CID82137397
Molecular FormulaC20H23NO
Molecular Weight293.41 g/mol
Exact Mass293.18
IUPAC Name2-methyl-6-(4-methylphenoxy)-2-phenylhexanenitrile
SMILESCc1ccc(OCCCCC(C)(C#N)c2ccccc2)cc1
InChIInChI=1S/C20H23NO/c1-17-10-12-19(13-11-17)22-15-7-6-14-20(2,16-21)18-8-4-3-5-9-18/h3-5,8-13H,6-7,14-15H2,1-2H3
InChIKeyCVDRFMZZOAXWDH-UHFFFAOYSA-N
XLogP5.03
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 ≤ 55.03
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

2-methyl-5-(4-methylphenoxy)-2-phenylpentanenitrile
CID 82137390
5-(2,5-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile
CID 82137406
2-methyl-4-naphthalen-2-yloxy-2-phenylbutanenitrile
CID 82138838
5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-methyl-2-phenylpentanenitrile
CID 20727020
5-(2,3-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile
CID 82137408
2,2-dimethyl-6-(2-phenoxyethoxy)hexanenitrile
CID 106710375
2,2-dimethyl-4-phenoxybutanenitrile
CID 65251813
N-[4-(4-methylphenoxy)butyl]aniline
CID 82096490
6-(4-aminophenoxy)-2,2-dimethylhexanenitrile
CID 106708279
6-(3-tert-butylphenoxy)-2,2-dimethylhexanenitrile
CID 106710429
2,2-dimethyl-6-naphthalen-2-yloxyhexanenitrile
CID 106710365
(3-cyano-3-phenylbutyl)boronic acid
CID 154150326

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(4-methylphenoxy)-2-phenylhexanenitrile?
The IUPAC name of 2-methyl-6-(4-methylphenoxy)-2-phenylhexanenitrile (CID 82137397) is 2-methyl-6-(4-methylphenoxy)-2-phenylhexanenitrile.
What is the SMILES notation for 2-methyl-6-(4-methylphenoxy)-2-phenylhexanenitrile?
The canonical SMILES for 2-methyl-6-(4-methylphenoxy)-2-phenylhexanenitrile is Cc1ccc(OCCCCC(C)(C#N)c2ccccc2)cc1.
What is the InChIKey of 2-methyl-6-(4-methylphenoxy)-2-phenylhexanenitrile?
The InChIKey is CVDRFMZZOAXWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO/c1-17-10-12-19(13-11-17)22-15-7-6-14-20(2,16-21)18-8-4-3-5-9-18/h3-5,8-13H,6-7,14-15H2,1-2H3.
What are the key properties of 2-methyl-6-(4-methylphenoxy)-2-phenylhexanenitrile?
2-methyl-6-(4-methylphenoxy)-2-phenylhexanenitrile has a molecular weight of 293.41 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4-methylphenoxy)-2-phenylhexanenitrile is sourced from PubChem (CID 82137397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).