4-(2,3,4-trimethoxyphenyl)pentanenitrile

C14H19NO3 — CID 83934096

IUPAC4-(2,3,4-trimethoxyphenyl)pentanenitrile
SMILESCOc1ccc(C(C)CCC#N)c(OC)c1OC
InChIInChI=1S/C14H19NO3/c1-10(6-5-9-15)11-7-8-12(16-2)14(18-4)13(11)17-3/h7-8,10H,5-6H2,1-4H3
InChIKeyCDEARSJDOKNJRZ-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.12
Rot. Bonds6

About 4-(2,3,4-trimethoxyphenyl)pentanenitrile

4-(2,3,4-trimethoxyphenyl)pentanenitrile (PubChem CID 83934096) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-(2,3,4-trimethoxyphenyl)pentanenitrile.

Molecular Properties

Compound Name4-(2,3,4-trimethoxyphenyl)pentanenitrile
PubChem CID83934096
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-(2,3,4-trimethoxyphenyl)pentanenitrile
SMILESCOc1ccc(C(C)CCC#N)c(OC)c1OC
InChIInChI=1S/C14H19NO3/c1-10(6-5-9-15)11-7-8-12(16-2)14(18-4)13(11)17-3/h7-8,10H,5-6H2,1-4H3
InChIKeyCDEARSJDOKNJRZ-UHFFFAOYSA-N
XLogP3.12
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-ethoxy-3,4-dimethoxyphenyl)butan-1-amine
CID 117386607
2-(2-ethoxy-3,4-dimethoxyphenyl)propan-1-amine
CID 117351336
(1R)-4-methyl-1-(2,3,4-trimethoxyphenyl)pentan-1-amine
CID 171199872
2-amino-5-(2,3,4-trimethoxyphenyl)hexan-3-ol
CID 83934134
2-methoxy-2-(2,3,4-trimethoxyphenyl)ethanamine
CID 66070513
1-[(Z)-hex-4-en-2-yl]-2,3,4-trimethoxybenzene
CID 83934116
1-(1-bromoethyl)-2,3,4-trimethoxybenzene
CID 61096403
(1R)-3-amino-1-(2,3,4-trimethoxyphenyl)propan-1-ol
CID 97051483
4-amino-4-(5-ethyl-2-methoxyphenyl)butanenitrile
CID 116940003
(2R)-2-amino-2-(2,3,4-trimethoxyphenyl)ethanol
CID 42579797
4-amino-4-(2-methoxy-5-methylphenyl)butanenitrile
CID 116939962
4-(2-ethoxy-5-methylphenyl)pentanenitrile
CID 83933673

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4-trimethoxyphenyl)pentanenitrile?
The IUPAC name of 4-(2,3,4-trimethoxyphenyl)pentanenitrile (CID 83934096) is 4-(2,3,4-trimethoxyphenyl)pentanenitrile.
What is the SMILES notation for 4-(2,3,4-trimethoxyphenyl)pentanenitrile?
The canonical SMILES for 4-(2,3,4-trimethoxyphenyl)pentanenitrile is COc1ccc(C(C)CCC#N)c(OC)c1OC.
What is the InChIKey of 4-(2,3,4-trimethoxyphenyl)pentanenitrile?
The InChIKey is CDEARSJDOKNJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10(6-5-9-15)11-7-8-12(16-2)14(18-4)13(11)17-3/h7-8,10H,5-6H2,1-4H3.
What are the key properties of 4-(2,3,4-trimethoxyphenyl)pentanenitrile?
4-(2,3,4-trimethoxyphenyl)pentanenitrile has a molecular weight of 249.31 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4-trimethoxyphenyl)pentanenitrile is sourced from PubChem (CID 83934096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).