2-(2-ethyl-3,4-dimethoxyphenyl)acetonitrile

C12H15NO2 — CID 14346520

IUPAC2-(2-ethyl-3,4-dimethoxyphenyl)acetonitrile
SMILESCCc1c(CC#N)ccc(OC)c1OC
InChIInChI=1S/C12H15NO2/c1-4-10-9(7-8-13)5-6-11(14-2)12(10)15-3/h5-6H,4,7H2,1-3H3
InChIKeyIXLWQMSHKLTIAI-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.33
Rot. Bonds4

About 2-(2-ethyl-3,4-dimethoxyphenyl)acetonitrile

2-(2-ethyl-3,4-dimethoxyphenyl)acetonitrile (PubChem CID 14346520) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-(2-ethyl-3,4-dimethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-ethyl-3,4-dimethoxyphenyl)acetonitrile
PubChem CID14346520
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2-(2-ethyl-3,4-dimethoxyphenyl)acetonitrile
SMILESCCc1c(CC#N)ccc(OC)c1OC
InChIInChI=1S/C12H15NO2/c1-4-10-9(7-8-13)5-6-11(14-2)12(10)15-3/h5-6H,4,7H2,1-3H3
InChIKeyIXLWQMSHKLTIAI-UHFFFAOYSA-N
XLogP2.33
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dimethoxy-2-propan-2-ylphenyl)acetonitrile
CID 19838196
1-(2-ethyl-3,4-dimethoxyphenyl)-2-methylpropan-2-amine
CID 117347553
4-(2-ethyl-3,4-dimethoxyphenyl)butan-1-amine
CID 117347670
N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine;dihydrochloride
CID 14346571
1,2-diethyl-3,4,5-trimethoxybenzene
CID 123966014
(E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hex-3-ene-1,6-diamine;dihydrochloride
CID 14346577
N-[3-[2-[6-(cyanomethyl)-2,3-dimethoxyphenyl]ethyl]phenyl]methanesulfonamide
CID 23043856
1-(6-ethyl-2,3-dimethoxyphenyl)-N-methoxymethanamine
CID 117323985
2-[(2,3,4-trimethoxyphenyl)methylamino]acetonitrile
CID 139371375
N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfanyl]propan-1-amine;dihydrochloride
CID 14346563
1-ethyl-3,4-dimethoxy-2-methylbenzene
CID 54293104
2-(2-chloro-3,5,6-trimethoxyphenyl)acetonitrile
CID 117356095

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-3,4-dimethoxyphenyl)acetonitrile?
The IUPAC name of 2-(2-ethyl-3,4-dimethoxyphenyl)acetonitrile (CID 14346520) is 2-(2-ethyl-3,4-dimethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(2-ethyl-3,4-dimethoxyphenyl)acetonitrile?
The canonical SMILES for 2-(2-ethyl-3,4-dimethoxyphenyl)acetonitrile is CCc1c(CC#N)ccc(OC)c1OC.
What is the InChIKey of 2-(2-ethyl-3,4-dimethoxyphenyl)acetonitrile?
The InChIKey is IXLWQMSHKLTIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-4-10-9(7-8-13)5-6-11(14-2)12(10)15-3/h5-6H,4,7H2,1-3H3.
What are the key properties of 2-(2-ethyl-3,4-dimethoxyphenyl)acetonitrile?
2-(2-ethyl-3,4-dimethoxyphenyl)acetonitrile has a molecular weight of 205.26 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-3,4-dimethoxyphenyl)acetonitrile is sourced from PubChem (CID 14346520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).