4-(4-methoxy-2,6-dimethylphenyl)butanenitrile

C13H17NO — CID 83940113

IUPAC4-(4-methoxy-2,6-dimethylphenyl)butanenitrile
SMILESCOc1cc(C)c(CCCC#N)c(C)c1
InChIInChI=1S/C13H17NO/c1-10-8-12(15-3)9-11(2)13(10)6-4-5-7-14/h8-9H,4-6H2,1-3H3
InChIKeyLHTRRHIRSNGGRF-UHFFFAOYSA-N
MW203.28 g/mol
LogP3.16
Rot. Bonds4

About 4-(4-methoxy-2,6-dimethylphenyl)butanenitrile

4-(4-methoxy-2,6-dimethylphenyl)butanenitrile (PubChem CID 83940113) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 4-(4-methoxy-2,6-dimethylphenyl)butanenitrile.

Molecular Properties

Compound Name4-(4-methoxy-2,6-dimethylphenyl)butanenitrile
PubChem CID83940113
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name4-(4-methoxy-2,6-dimethylphenyl)butanenitrile
SMILESCOc1cc(C)c(CCCC#N)c(C)c1
InChIInChI=1S/C13H17NO/c1-10-8-12(15-3)9-11(2)13(10)6-4-5-7-14/h8-9H,4-6H2,1-3H3
InChIKeyLHTRRHIRSNGGRF-UHFFFAOYSA-N
XLogP3.16
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.16
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

2-but-3-ynyl-5-methoxy-1,3-dimethylbenzene
CID 83940116
2-(2,4-dimethoxy-6-methylphenyl)acetonitrile
CID 42638625
5-(3,5-dimethoxyphenoxy)pentanenitrile
CID 55025373
4-(2,4-dimethoxy-6-methylphenyl)-4-oxobutanenitrile
CID 116862133
3-(4-methoxy-2-methylphenyl)sulfanylpropanenitrile
CID 117033970
3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile
CID 116927391
4-(4-methoxy-2,6-dimethylphenyl)butanethioamide
CID 83940100
(4-methoxy-2,6-dimethylphenyl)methanamine
CID 82266532
3-cyano-N-[(2,4-dimethoxy-6-methylphenyl)methyl]propanamide
CID 115173817
1-(4-methoxy-2,6-dimethylphenyl)butan-2-amine
CID 82255191
4-(5-tert-butyl-4-methoxy-2-methylphenyl)butanenitrile
CID 96662662
2-[(2,4-dimethoxy-6-methylphenyl)methylamino]propanenitrile
CID 115130211

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-2,6-dimethylphenyl)butanenitrile?
The IUPAC name of 4-(4-methoxy-2,6-dimethylphenyl)butanenitrile (CID 83940113) is 4-(4-methoxy-2,6-dimethylphenyl)butanenitrile.
What is the SMILES notation for 4-(4-methoxy-2,6-dimethylphenyl)butanenitrile?
The canonical SMILES for 4-(4-methoxy-2,6-dimethylphenyl)butanenitrile is COc1cc(C)c(CCCC#N)c(C)c1.
What is the InChIKey of 4-(4-methoxy-2,6-dimethylphenyl)butanenitrile?
The InChIKey is LHTRRHIRSNGGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-10-8-12(15-3)9-11(2)13(10)6-4-5-7-14/h8-9H,4-6H2,1-3H3.
What are the key properties of 4-(4-methoxy-2,6-dimethylphenyl)butanenitrile?
4-(4-methoxy-2,6-dimethylphenyl)butanenitrile has a molecular weight of 203.28 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2,6-dimethylphenyl)butanenitrile is sourced from PubChem (CID 83940113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).