3-(3-ethoxy-4-methoxyphenyl)butanenitrile

C13H17NO2 — CID 135293000

IUPAC3-(3-ethoxy-4-methoxyphenyl)butanenitrile
SMILESCCOc1cc(C(C)CC#N)ccc1OC
InChIInChI=1S/C13H17NO2/c1-4-16-13-9-11(10(2)7-8-14)5-6-12(13)15-3/h5-6,9-10H,4,7H2,1-3H3
InChIKeyQXBVUUOVRVQJQL-UHFFFAOYSA-N
MW219.28 g/mol
LogP3.11
Rot. Bonds5

About 3-(3-ethoxy-4-methoxyphenyl)butanenitrile

3-(3-ethoxy-4-methoxyphenyl)butanenitrile (PubChem CID 135293000) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-(3-ethoxy-4-methoxyphenyl)butanenitrile.

Molecular Properties

Compound Name3-(3-ethoxy-4-methoxyphenyl)butanenitrile
PubChem CID135293000
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-(3-ethoxy-4-methoxyphenyl)butanenitrile
SMILESCCOc1cc(C(C)CC#N)ccc1OC
InChIInChI=1S/C13H17NO2/c1-4-16-13-9-11(10(2)7-8-14)5-6-12(13)15-3/h5-6,9-10H,4,7H2,1-3H3
InChIKeyQXBVUUOVRVQJQL-UHFFFAOYSA-N
XLogP3.11
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(3-ethoxy-4-methoxyphenyl)butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propanenitrile;hydrochloride
CID 171260571
2-ethoxy-1-methoxy-4-propan-2-ylbenzene
CID 22087689
3-(3-ethoxy-4-methoxyphenyl)butan-1-amine
CID 116989291
1-ethoxy-4-hex-4-yn-2-yl-2-methoxybenzene
CID 83938363
1-(3-ethoxy-4-methoxyphenyl)ethanol
CID 59391643
1-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
CID 22669266
(1R)-1-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
CID 171210806
(3R)-3-(3-ethoxy-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307015
(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylbutan-1-amine
CID 171210844
4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207
3-(3,4-diethoxyphenyl)butyl thiocyanate
CID 112717384
3-(4-ethoxy-3-methoxyphenyl)butane-1-thiol
CID 83938307

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-4-methoxyphenyl)butanenitrile?
The IUPAC name of 3-(3-ethoxy-4-methoxyphenyl)butanenitrile (CID 135293000) is 3-(3-ethoxy-4-methoxyphenyl)butanenitrile.
What is the SMILES notation for 3-(3-ethoxy-4-methoxyphenyl)butanenitrile?
The canonical SMILES for 3-(3-ethoxy-4-methoxyphenyl)butanenitrile is CCOc1cc(C(C)CC#N)ccc1OC.
What is the InChIKey of 3-(3-ethoxy-4-methoxyphenyl)butanenitrile?
The InChIKey is QXBVUUOVRVQJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-16-13-9-11(10(2)7-8-14)5-6-12(13)15-3/h5-6,9-10H,4,7H2,1-3H3.
What are the key properties of 3-(3-ethoxy-4-methoxyphenyl)butanenitrile?
3-(3-ethoxy-4-methoxyphenyl)butanenitrile has a molecular weight of 219.28 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-4-methoxyphenyl)butanenitrile is sourced from PubChem (CID 135293000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).