3-[3-(dimethoxymethyl)phenyl]propanenitrile

C12H15NO2 — CID 84778476

IUPAC3-[3-(dimethoxymethyl)phenyl]propanenitrile
SMILESCOC(OC)c1cccc(CCC#N)c1
InChIInChI=1S/C12H15NO2/c1-14-12(15-2)11-7-3-5-10(9-11)6-4-8-13/h3,5,7,9,12H,4,6H2,1-2H3
InChIKeyBHUTWHOBJIVNJZ-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.43
Rot. Bonds5

About 3-[3-(dimethoxymethyl)phenyl]propanenitrile

3-[3-(dimethoxymethyl)phenyl]propanenitrile (PubChem CID 84778476) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-[3-(dimethoxymethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name3-[3-(dimethoxymethyl)phenyl]propanenitrile
PubChem CID84778476
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name3-[3-(dimethoxymethyl)phenyl]propanenitrile
SMILESCOC(OC)c1cccc(CCC#N)c1
InChIInChI=1S/C12H15NO2/c1-14-12(15-2)11-7-3-5-10(9-11)6-4-8-13/h3,5,7,9,12H,4,6H2,1-2H3
InChIKeyBHUTWHOBJIVNJZ-UHFFFAOYSA-N
XLogP2.43
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-methoxyethoxy)phenyl]propanenitrile
CID 98014003
2-[3-(1-fluoroethyl)phenyl]acetonitrile
CID 84764629
4-[3-(methylaminomethyl)phenyl]sulfanylbutanenitrile
CID 66356239
3-[3-methoxy-4-(2-methylpropyl)phenyl]propanenitrile
CID 70814826
2-[3-(1,2-dimethoxyethyl)phenyl]ethanamine
CID 117299336
3-(3-fluoro-4-methylsulfanylphenyl)propanenitrile
CID 84773588
3-naphthalen-2-ylpropanenitrile
CID 13308301
3-(3-tert-butyl-4-methoxyphenyl)propanenitrile
CID 82471944
3-[3-[bis(2-hydroxyethyl)amino]phenyl]propanenitrile
CID 54327955
3-[4-[7-[4-(2-cyanoethyl)phenoxy]heptoxy]phenyl]propanenitrile
CID 67069748
tert-butyl 2-[3-(2-cyanoethyl)phenoxy]acetate
CID 91047501
2-methoxy-1-(3-propylphenyl)butan-1-ol
CID 116710935

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethoxymethyl)phenyl]propanenitrile?
The IUPAC name of 3-[3-(dimethoxymethyl)phenyl]propanenitrile (CID 84778476) is 3-[3-(dimethoxymethyl)phenyl]propanenitrile.
What is the SMILES notation for 3-[3-(dimethoxymethyl)phenyl]propanenitrile?
The canonical SMILES for 3-[3-(dimethoxymethyl)phenyl]propanenitrile is COC(OC)c1cccc(CCC#N)c1.
What is the InChIKey of 3-[3-(dimethoxymethyl)phenyl]propanenitrile?
The InChIKey is BHUTWHOBJIVNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-14-12(15-2)11-7-3-5-10(9-11)6-4-8-13/h3,5,7,9,12H,4,6H2,1-2H3.
What are the key properties of 3-[3-(dimethoxymethyl)phenyl]propanenitrile?
3-[3-(dimethoxymethyl)phenyl]propanenitrile has a molecular weight of 205.26 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethoxymethyl)phenyl]propanenitrile is sourced from PubChem (CID 84778476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).