4-(3-ethyl-4-methoxyphenyl)butanenitrile

C13H17NO — CID 96657172

IUPAC4-(3-ethyl-4-methoxyphenyl)butanenitrile
SMILESCCc1cc(CCCC#N)ccc1OC
InChIInChI=1S/C13H17NO/c1-3-12-10-11(6-4-5-9-14)7-8-13(12)15-2/h7-8,10H,3-6H2,1-2H3
InChIKeyLQTNRSPNGMWRHK-UHFFFAOYSA-N
MW203.28 g/mol
LogP3.10
Rot. Bonds5

About 4-(3-ethyl-4-methoxyphenyl)butanenitrile

4-(3-ethyl-4-methoxyphenyl)butanenitrile (PubChem CID 96657172) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 4-(3-ethyl-4-methoxyphenyl)butanenitrile.

Molecular Properties

Compound Name4-(3-ethyl-4-methoxyphenyl)butanenitrile
PubChem CID96657172
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name4-(3-ethyl-4-methoxyphenyl)butanenitrile
SMILESCCc1cc(CCCC#N)ccc1OC
InChIInChI=1S/C13H17NO/c1-3-12-10-11(6-4-5-9-14)7-8-13(12)15-2/h7-8,10H,3-6H2,1-2H3
InChIKeyLQTNRSPNGMWRHK-UHFFFAOYSA-N
XLogP3.10
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.10
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-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]acetonitrile
CID 115131363
2-[(3-ethyl-4-methoxyphenyl)methylamino]acetonitrile
CID 115130978
5-(4-methoxy-3-methylphenyl)pentanenitrile
CID 96657164
4-(4-hydroxy-3-methoxyphenyl)butanenitrile
CID 53434569
2-ethyl-4-(3-isocyanatopropyl)-1-methoxybenzene
CID 95442871
N-[5-(3-cyanopropyl)-2-methoxyphenyl]acetamide
CID 96660405
2-[(3-ethyl-4-methoxyphenyl)methyl]butanenitrile
CID 116931524
3-(3-ethyl-4-methoxyphenyl)sulfonylpropanenitrile
CID 116855311
ethyl 5-(4-cyanobutyl)-2-methoxybenzoate
CID 10967274
3-[4-[4-methoxy-3-(2-methylpropyl)phenyl]-3-(2-methylpropyl)phenyl]propanenitrile
CID 22565253
(3-ethyl-4-methoxyphenyl)methanethiol
CID 82125341
3-(3-ethyl-4-methoxyphenyl)-2-(2-methylphenyl)propanenitrile
CID 82141674

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-4-methoxyphenyl)butanenitrile?
The IUPAC name of 4-(3-ethyl-4-methoxyphenyl)butanenitrile (CID 96657172) is 4-(3-ethyl-4-methoxyphenyl)butanenitrile.
What is the SMILES notation for 4-(3-ethyl-4-methoxyphenyl)butanenitrile?
The canonical SMILES for 4-(3-ethyl-4-methoxyphenyl)butanenitrile is CCc1cc(CCCC#N)ccc1OC.
What is the InChIKey of 4-(3-ethyl-4-methoxyphenyl)butanenitrile?
The InChIKey is LQTNRSPNGMWRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-3-12-10-11(6-4-5-9-14)7-8-13(12)15-2/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 4-(3-ethyl-4-methoxyphenyl)butanenitrile?
4-(3-ethyl-4-methoxyphenyl)butanenitrile has a molecular weight of 203.28 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-4-methoxyphenyl)butanenitrile is sourced from PubChem (CID 96657172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).