4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)pentanenitrile

C16H22ClNO — CID 83938868

IUPAC4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)pentanenitrile
SMILESCCOc1c(C(C)C)cc(Cl)cc1C(C)CCC#N
InChIInChI=1S/C16H22ClNO/c1-5-19-16-14(11(2)3)9-13(17)10-15(16)12(4)7-6-8-18/h9-12H,5-7H2,1-4H3
InChIKeyFJGANQSLGPBCNJ-UHFFFAOYSA-N
MW279.81 g/mol
LogP5.27
Rot. Bonds6

About 4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)pentanenitrile

4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)pentanenitrile (PubChem CID 83938868) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)pentanenitrile.

Molecular Properties

Compound Name4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)pentanenitrile
PubChem CID83938868
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)pentanenitrile
SMILESCCOc1c(C(C)C)cc(Cl)cc1C(C)CCC#N
InChIInChI=1S/C16H22ClNO/c1-5-19-16-14(11(2)3)9-13(17)10-15(16)12(4)7-6-8-18/h9-12H,5-7H2,1-4H3
InChIKeyFJGANQSLGPBCNJ-UHFFFAOYSA-N
XLogP5.27
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.81
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)pentan-1-amine
CID 83938867
1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)ethanamine
CID 82265941
5-chloro-2-ethoxy-1-pent-4-yn-2-yl-3-propan-2-ylbenzene
CID 83938841
5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)heptan-2-amine
CID 83938866
1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)propan-1-ol
CID 82265954
1,5-dichloro-3-(4-chlorobutan-2-yl)-2-ethoxybenzene
CID 83941177
2-[3-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butan-2-yl]propane-1,3-diamine
CID 83938859
4-(4-ethoxy-2-ethylphenyl)pentanenitrile
CID 83941706
2-[2-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butyl]propane-1,3-diamine
CID 83938825
2-amino-1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-4-(methylamino)butan-1-ol
CID 83938839
4-(2-ethoxy-5-methylphenyl)pentanenitrile
CID 83933673
4-(2,5-diethoxyphenyl)pentanenitrile
CID 83942836

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)pentanenitrile?
The IUPAC name of 4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)pentanenitrile (CID 83938868) is 4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)pentanenitrile.
What is the SMILES notation for 4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)pentanenitrile?
The canonical SMILES for 4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)pentanenitrile is CCOc1c(C(C)C)cc(Cl)cc1C(C)CCC#N.
What is the InChIKey of 4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)pentanenitrile?
The InChIKey is FJGANQSLGPBCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-5-19-16-14(11(2)3)9-13(17)10-15(16)12(4)7-6-8-18/h9-12H,5-7H2,1-4H3.
What are the key properties of 4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)pentanenitrile?
4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)pentanenitrile has a molecular weight of 279.81 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)pentanenitrile is sourced from PubChem (CID 83938868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).