2-(3,5-dimethoxyphenoxy)butanenitrile

C12H15NO3 — CID 55207727

IUPAC2-(3,5-dimethoxyphenoxy)butanenitrile
SMILESCCC(C#N)Oc1cc(OC)cc(OC)c1
InChIInChI=1S/C12H15NO3/c1-4-9(8-13)16-12-6-10(14-2)5-11(7-12)15-3/h5-7,9H,4H2,1-3H3
InChIKeyYZRJSNLOJXRUFH-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.38
Rot. Bonds5

About 2-(3,5-dimethoxyphenoxy)butanenitrile

2-(3,5-dimethoxyphenoxy)butanenitrile (PubChem CID 55207727) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenoxy)butanenitrile.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenoxy)butanenitrile
PubChem CID55207727
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-(3,5-dimethoxyphenoxy)butanenitrile
SMILESCCC(C#N)Oc1cc(OC)cc(OC)c1
InChIInChI=1S/C12H15NO3/c1-4-9(8-13)16-12-6-10(14-2)5-11(7-12)15-3/h5-7,9H,4H2,1-3H3
InChIKeyYZRJSNLOJXRUFH-UHFFFAOYSA-N
XLogP2.38
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3,5-dimethoxyphenoxy)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

methyl 4-(1-cyanopropoxy)benzoate
CID 65019391
2-[3-(trifluoromethyl)phenoxy]butanenitrile
CID 55207608
4-(1-cyanopropoxy)benzenesulfonyl chloride
CID 82917382
2-[4-(2-hydroxypropyl)phenoxy]butanenitrile
CID 115495721
2-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]butanenitrile
CID 104666243
3-methoxy-5-pentan-3-yloxybenzoic acid
CID 21061969
(2S)-2-(3,5-dimethoxyphenyl)-2-hydroxyacetonitrile
CID 94842584
2-[[6-(bromomethyl)-3-pyridinyl]oxy]butanenitrile
CID 79799481
2-(3,5-dimethoxyphenoxy)-N-ethylbutan-1-amine
CID 62449737
2-[(3-oxo-1-benzofuran-6-yl)oxy]butanenitrile
CID 63097294
4-(3,5-dimethoxyphenoxy)-2-(ethylamino)butanenitrile
CID 55168643
2-[(3,5-dimethoxyphenyl)-hydroxymethyl]pentanenitrile
CID 79413244

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenoxy)butanenitrile?
The IUPAC name of 2-(3,5-dimethoxyphenoxy)butanenitrile (CID 55207727) is 2-(3,5-dimethoxyphenoxy)butanenitrile.
What is the SMILES notation for 2-(3,5-dimethoxyphenoxy)butanenitrile?
The canonical SMILES for 2-(3,5-dimethoxyphenoxy)butanenitrile is CCC(C#N)Oc1cc(OC)cc(OC)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenoxy)butanenitrile?
The InChIKey is YZRJSNLOJXRUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-4-9(8-13)16-12-6-10(14-2)5-11(7-12)15-3/h5-7,9H,4H2,1-3H3.
What are the key properties of 2-(3,5-dimethoxyphenoxy)butanenitrile?
2-(3,5-dimethoxyphenoxy)butanenitrile has a molecular weight of 221.26 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenoxy)butanenitrile is sourced from PubChem (CID 55207727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).