2-[(3,5-diethoxyphenyl)methyl]propanedinitrile

C14H16N2O2 — CID 87087174

IUPAC2-[(3,5-diethoxyphenyl)methyl]propanedinitrile
SMILESCCOc1cc(CC(C#N)C#N)cc(OCC)c1
InChIInChI=1S/C14H16N2O2/c1-3-17-13-6-11(5-12(9-15)10-16)7-14(8-13)18-4-2/h6-8,12H,3-5H2,1-2H3
InChIKeyWYTWQKURVGMWGF-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.69
Rot. Bonds6

About 2-[(3,5-diethoxyphenyl)methyl]propanedinitrile

2-[(3,5-diethoxyphenyl)methyl]propanedinitrile (PubChem CID 87087174) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-[(3,5-diethoxyphenyl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(3,5-diethoxyphenyl)methyl]propanedinitrile
PubChem CID87087174
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-[(3,5-diethoxyphenyl)methyl]propanedinitrile
SMILESCCOc1cc(CC(C#N)C#N)cc(OCC)c1
InChIInChI=1S/C14H16N2O2/c1-3-17-13-6-11(5-12(9-15)10-16)7-14(8-13)18-4-2/h6-8,12H,3-5H2,1-2H3
InChIKeyWYTWQKURVGMWGF-UHFFFAOYSA-N
XLogP2.69
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(3,5-diethoxyphenyl)propan-2-amine
CID 139743645
2-[[(4-ethoxyphenyl)diazenyl]methyl]propanedinitrile
CID 15844
2-bromo-2-(4-ethoxyphenyl)acetonitrile
CID 83086822
1-bromo-3,5-diethoxybenzene
CID 150473293
3,5-diethoxyaniline
CID 22605063
5-ethoxy-2-hydroxybenzene-1,3-dicarbonitrile
CID 165349723
1-ethoxy-3-(3-methylbutoxymethyl)-5-(2-methylpropyl)benzene
CID 170133616
tris(3,5-diethoxyphenyl)phosphane
CID 22768293
2-(3-ethoxyphenyl)propanenitrile
CID 130134984
2-(4-ethoxy-2,6-difluorophenyl)acetonitrile
CID 46737617
(2S)-2-(4-ethoxy-2-methylphenyl)-3-oxobutanenitrile
CID 97359073
2-(4-bromophenyl)-3-(4-ethoxyphenyl)propanenitrile
CID 82140783

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diethoxyphenyl)methyl]propanedinitrile?
The IUPAC name of 2-[(3,5-diethoxyphenyl)methyl]propanedinitrile (CID 87087174) is 2-[(3,5-diethoxyphenyl)methyl]propanedinitrile.
What is the SMILES notation for 2-[(3,5-diethoxyphenyl)methyl]propanedinitrile?
The canonical SMILES for 2-[(3,5-diethoxyphenyl)methyl]propanedinitrile is CCOc1cc(CC(C#N)C#N)cc(OCC)c1.
What is the InChIKey of 2-[(3,5-diethoxyphenyl)methyl]propanedinitrile?
The InChIKey is WYTWQKURVGMWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-3-17-13-6-11(5-12(9-15)10-16)7-14(8-13)18-4-2/h6-8,12H,3-5H2,1-2H3.
What are the key properties of 2-[(3,5-diethoxyphenyl)methyl]propanedinitrile?
2-[(3,5-diethoxyphenyl)methyl]propanedinitrile has a molecular weight of 244.29 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diethoxyphenyl)methyl]propanedinitrile is sourced from PubChem (CID 87087174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).