2-(2,2-dimethylbutoxy)-4-ethoxybenzonitrile

C15H21NO2 — CID 170603623

IUPAC2-(2,2-dimethylbutoxy)-4-ethoxybenzonitrile
SMILESCCOc1ccc(C#N)c(OCC(C)(C)CC)c1
InChIInChI=1S/C15H21NO2/c1-5-15(3,4)11-18-14-9-13(17-6-2)8-7-12(14)10-16/h7-9H,5-6,11H2,1-4H3
InChIKeyUZUKAJGCPGIUHZ-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.77
Rot. Bonds6

About 2-(2,2-dimethylbutoxy)-4-ethoxybenzonitrile

2-(2,2-dimethylbutoxy)-4-ethoxybenzonitrile (PubChem CID 170603623) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-(2,2-dimethylbutoxy)-4-ethoxybenzonitrile.

Molecular Properties

Compound Name2-(2,2-dimethylbutoxy)-4-ethoxybenzonitrile
PubChem CID170603623
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-(2,2-dimethylbutoxy)-4-ethoxybenzonitrile
SMILESCCOc1ccc(C#N)c(OCC(C)(C)CC)c1
InChIInChI=1S/C15H21NO2/c1-5-15(3,4)11-18-14-9-13(17-6-2)8-7-12(14)10-16/h7-9H,5-6,11H2,1-4H3
InChIKeyUZUKAJGCPGIUHZ-UHFFFAOYSA-N
XLogP3.77
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethoxy-2-propan-2-yloxybenzonitrile
CID 22721205
2-cyano-5-ethoxybenzenesulfonyl chloride
CID 71318479
4-chloro-2-ethoxybenzonitrile
CID 22721189
2-butoxy-4-methylsulfanyloxybenzonitrile
CID 143156501
[(3R)-3-[[4-(4-cyano-3-ethoxyphenoxy)phenyl]carbamoyl]-2,2-dimethylpentan-3-yl] carbamate
CID 90120435
2-(3-ethoxyphenoxy)benzonitrile
CID 62336711
N-(2-cyano-4-ethoxyphenyl)-2-ethoxy-2-methylbutanamide
CID 133229996
5-[(3-ethoxyanilino)methyl]-2-methoxybenzonitrile
CID 65340614
4-[(5-amino-2-pyridinyl)oxy]-2-ethoxybenzonitrile
CID 70975984
2-(2,4-diethoxyphenyl)ethynyl-trimethylsilane
CID 169083470
ethyl 2-(2-cyano-5-phenylmethoxyphenoxy)acetate
CID 54227701
2-ethoxy-4-methylsulfonylbenzonitrile
CID 59169927

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutoxy)-4-ethoxybenzonitrile?
The IUPAC name of 2-(2,2-dimethylbutoxy)-4-ethoxybenzonitrile (CID 170603623) is 2-(2,2-dimethylbutoxy)-4-ethoxybenzonitrile.
What is the SMILES notation for 2-(2,2-dimethylbutoxy)-4-ethoxybenzonitrile?
The canonical SMILES for 2-(2,2-dimethylbutoxy)-4-ethoxybenzonitrile is CCOc1ccc(C#N)c(OCC(C)(C)CC)c1.
What is the InChIKey of 2-(2,2-dimethylbutoxy)-4-ethoxybenzonitrile?
The InChIKey is UZUKAJGCPGIUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-5-15(3,4)11-18-14-9-13(17-6-2)8-7-12(14)10-16/h7-9H,5-6,11H2,1-4H3.
What are the key properties of 2-(2,2-dimethylbutoxy)-4-ethoxybenzonitrile?
2-(2,2-dimethylbutoxy)-4-ethoxybenzonitrile has a molecular weight of 247.34 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutoxy)-4-ethoxybenzonitrile is sourced from PubChem (CID 170603623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).