3-(3,4-dimethoxyphenyl)-2-phenylmethoxypropanenitrile

C18H19NO3 — CID 42627879

IUPAC3-(3,4-dimethoxyphenyl)-2-phenylmethoxypropanenitrile
SMILESCOc1ccc(CC(C#N)OCc2ccccc2)cc1OC
InChIInChI=1S/C18H19NO3/c1-20-17-9-8-15(11-18(17)21-2)10-16(12-19)22-13-14-6-4-3-5-7-14/h3-9,11,16H,10,13H2,1-2H3
InChIKeyVADMRQMRLFCFKW-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.36
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)-2-phenylmethoxypropanenitrile

3-(3,4-dimethoxyphenyl)-2-phenylmethoxypropanenitrile (PubChem CID 42627879) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-phenylmethoxypropanenitrile.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-phenylmethoxypropanenitrile
PubChem CID42627879
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name3-(3,4-dimethoxyphenyl)-2-phenylmethoxypropanenitrile
SMILESCOc1ccc(CC(C#N)OCc2ccccc2)cc1OC
InChIInChI=1S/C18H19NO3/c1-20-17-9-8-15(11-18(17)21-2)10-16(12-19)22-13-14-6-4-3-5-7-14/h3-9,11,16H,10,13H2,1-2H3
InChIKeyVADMRQMRLFCFKW-UHFFFAOYSA-N
XLogP3.36
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-cyano-3-(3,4-dimethoxyphenyl)propanoic acid
CID 27282038
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
1,2-dimethoxy-4-(1-phenylmethoxyprop-2-enylperoxymethyl)benzene
CID 102280841
3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)propanenitrile
CID 82140609
1,2-dimethoxy-4-[2-(2-methoxyphenoxy)propyl]benzene
CID 57481807
4-(2,2-dimethoxy-2-tritioethyl)-2-methoxy-1-phenylmethoxybenzene
CID 10780824
4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-phenylmethoxybenzene
CID 22875802
azane;4-benzyl-1,2-dimethoxybenzene
CID 69220644
(2R,5R)-5-methoxy-6-methyl-2-phenylmethoxyheptanenitrile
CID 15691336
(2S,5R)-5-methoxy-6-methyl-2-phenylmethoxyheptanenitrile
CID 134931264
2-methoxy-5-(phenylmethoxymethyl)benzonitrile
CID 65343797
2-methoxy-4-(phenylmethoxymethyl)benzonitrile
CID 106788482

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-phenylmethoxypropanenitrile?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-phenylmethoxypropanenitrile (CID 42627879) is 3-(3,4-dimethoxyphenyl)-2-phenylmethoxypropanenitrile.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-phenylmethoxypropanenitrile?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-phenylmethoxypropanenitrile is COc1ccc(CC(C#N)OCc2ccccc2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-phenylmethoxypropanenitrile?
The InChIKey is VADMRQMRLFCFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-20-17-9-8-15(11-18(17)21-2)10-16(12-19)22-13-14-6-4-3-5-7-14/h3-9,11,16H,10,13H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-phenylmethoxypropanenitrile?
3-(3,4-dimethoxyphenyl)-2-phenylmethoxypropanenitrile has a molecular weight of 297.35 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2-phenylmethoxypropanenitrile is sourced from PubChem (CID 42627879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).