5-(4-ethoxy-2,5-dimethylphenyl)pentanenitrile

C15H21NO — CID 98014651

IUPAC5-(4-ethoxy-2,5-dimethylphenyl)pentanenitrile
SMILESCCOc1cc(C)c(CCCCC#N)cc1C
InChIInChI=1S/C15H21NO/c1-4-17-15-11-12(2)14(10-13(15)3)8-6-5-7-9-16/h10-11H,4-8H2,1-3H3
InChIKeyUDBNJSAVRXGRJL-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.94
Rot. Bonds6

About 5-(4-ethoxy-2,5-dimethylphenyl)pentanenitrile

5-(4-ethoxy-2,5-dimethylphenyl)pentanenitrile (PubChem CID 98014651) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 5-(4-ethoxy-2,5-dimethylphenyl)pentanenitrile.

Molecular Properties

Compound Name5-(4-ethoxy-2,5-dimethylphenyl)pentanenitrile
PubChem CID98014651
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name5-(4-ethoxy-2,5-dimethylphenyl)pentanenitrile
SMILESCCOc1cc(C)c(CCCCC#N)cc1C
InChIInChI=1S/C15H21NO/c1-4-17-15-11-12(2)14(10-13(15)3)8-6-5-7-9-16/h10-11H,4-8H2,1-3H3
InChIKeyUDBNJSAVRXGRJL-UHFFFAOYSA-N
XLogP3.94
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.94
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

1-ethoxy-4-ethyl-2,5-dimethylbenzene
CID 84761080
5-(5-tert-butyl-4-methoxy-2-methylphenyl)pentanenitrile
CID 98017001
ethyl 4-(4-ethoxy-2,5-dimethylphenyl)butanoate
CID 82350381
1-ethoxy-2,5-dimethyl-4-[(Z)-pent-3-enyl]benzene
CID 83940881
4-(5-tert-butyl-4-methoxy-2-methylphenyl)butanenitrile
CID 96662662
2-[2-(4-ethoxy-2,5-dimethylphenyl)ethyl]-3-methyloxirane
CID 83940889
1-butyl-4-methoxy-2,5-dimethylbenzene
CID 142173395
5-(4-methoxy-3-methylphenyl)pentanenitrile
CID 96657164
3-(5-chloro-4-ethoxy-2-methylphenyl)propan-1-amine
CID 95447725
1-[2-(4-ethoxy-2,5-dimethylphenyl)ethyl]piperazine
CID 94693693
6-(2,5-dimethyl-4-propoxyphenyl)hexan-3-amine
CID 83940981
4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)butanenitrile
CID 43351983

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxy-2,5-dimethylphenyl)pentanenitrile?
The IUPAC name of 5-(4-ethoxy-2,5-dimethylphenyl)pentanenitrile (CID 98014651) is 5-(4-ethoxy-2,5-dimethylphenyl)pentanenitrile.
What is the SMILES notation for 5-(4-ethoxy-2,5-dimethylphenyl)pentanenitrile?
The canonical SMILES for 5-(4-ethoxy-2,5-dimethylphenyl)pentanenitrile is CCOc1cc(C)c(CCCCC#N)cc1C.
What is the InChIKey of 5-(4-ethoxy-2,5-dimethylphenyl)pentanenitrile?
The InChIKey is UDBNJSAVRXGRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-4-17-15-11-12(2)14(10-13(15)3)8-6-5-7-9-16/h10-11H,4-8H2,1-3H3.
What are the key properties of 5-(4-ethoxy-2,5-dimethylphenyl)pentanenitrile?
5-(4-ethoxy-2,5-dimethylphenyl)pentanenitrile has a molecular weight of 231.34 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxy-2,5-dimethylphenyl)pentanenitrile is sourced from PubChem (CID 98014651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).