4-(4-ethoxy-2-ethylphenyl)butanenitrile

C14H19NO — CID 83941707

IUPAC4-(4-ethoxy-2-ethylphenyl)butanenitrile
SMILESCCOc1ccc(CCCC#N)c(CC)c1
InChIInChI=1S/C14H19NO/c1-3-12-11-14(16-4-2)9-8-13(12)7-5-6-10-15/h8-9,11H,3-7H2,1-2H3
InChIKeyAEDOCUNFTWBVTJ-UHFFFAOYSA-N
MW217.31 g/mol
LogP3.49
Rot. Bonds6

About 4-(4-ethoxy-2-ethylphenyl)butanenitrile

4-(4-ethoxy-2-ethylphenyl)butanenitrile (PubChem CID 83941707) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 4-(4-ethoxy-2-ethylphenyl)butanenitrile.

Molecular Properties

Compound Name4-(4-ethoxy-2-ethylphenyl)butanenitrile
PubChem CID83941707
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name4-(4-ethoxy-2-ethylphenyl)butanenitrile
SMILESCCOc1ccc(CCCC#N)c(CC)c1
InChIInChI=1S/C14H19NO/c1-3-12-11-14(16-4-2)9-8-13(12)7-5-6-10-15/h8-9,11H,3-7H2,1-2H3
InChIKeyAEDOCUNFTWBVTJ-UHFFFAOYSA-N
XLogP3.49
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.49
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-(3-bromopropyl)-4-ethoxy-2-ethylbenzene
CID 83941643
4-(4-ethoxy-2-ethylphenyl)pentanenitrile
CID 83941706
1-(4-ethoxy-2-ethylphenyl)heptan-4-amine
CID 83941650
3-[4-(difluoromethoxy)-2-ethylphenyl]propanenitrile
CID 118818436
methyl 3-(4-ethoxy-2-ethylphenyl)propanoate
CID 82552040
3-(4-chloro-3-ethylphenoxy)propanenitrile
CID 43212888
1-[3-(4-ethoxy-2-ethylphenyl)propyl]-1,4-diazepane
CID 83941684
2-(4-ethoxy-2-fluorophenyl)acetonitrile
CID 84767796
2-chloro-4-ethoxy-1-ethylbenzene
CID 21064451
2-ethyl-1-hex-3-ynyl-4-propoxybenzene
CID 83941846
4-(2,5-diethoxyphenyl)pentanenitrile
CID 83942836
4-(4-ethoxyanilino)butanenitrile
CID 28569601

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-2-ethylphenyl)butanenitrile?
The IUPAC name of 4-(4-ethoxy-2-ethylphenyl)butanenitrile (CID 83941707) is 4-(4-ethoxy-2-ethylphenyl)butanenitrile.
What is the SMILES notation for 4-(4-ethoxy-2-ethylphenyl)butanenitrile?
The canonical SMILES for 4-(4-ethoxy-2-ethylphenyl)butanenitrile is CCOc1ccc(CCCC#N)c(CC)c1.
What is the InChIKey of 4-(4-ethoxy-2-ethylphenyl)butanenitrile?
The InChIKey is AEDOCUNFTWBVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-3-12-11-14(16-4-2)9-8-13(12)7-5-6-10-15/h8-9,11H,3-7H2,1-2H3.
What are the key properties of 4-(4-ethoxy-2-ethylphenyl)butanenitrile?
4-(4-ethoxy-2-ethylphenyl)butanenitrile has a molecular weight of 217.31 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-2-ethylphenyl)butanenitrile is sourced from PubChem (CID 83941707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).