3-methyl-2-(2-propoxyphenoxy)benzonitrile

C17H17NO2 — CID 107107419

IUPAC3-methyl-2-(2-propoxyphenoxy)benzonitrile
SMILESCCCOc1ccccc1Oc1c(C)cccc1C#N
InChIInChI=1S/C17H17NO2/c1-3-11-19-15-9-4-5-10-16(15)20-17-13(2)7-6-8-14(17)12-18/h4-10H,3,11H2,1-2H3
InChIKeyDVHCTGWWKQBIAO-UHFFFAOYSA-N
MW267.33 g/mol
LogP4.45
Rot. Bonds5

About 3-methyl-2-(2-propoxyphenoxy)benzonitrile

3-methyl-2-(2-propoxyphenoxy)benzonitrile (PubChem CID 107107419) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-methyl-2-(2-propoxyphenoxy)benzonitrile.

Molecular Properties

Compound Name3-methyl-2-(2-propoxyphenoxy)benzonitrile
PubChem CID107107419
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name3-methyl-2-(2-propoxyphenoxy)benzonitrile
SMILESCCCOc1ccccc1Oc1c(C)cccc1C#N
InChIInChI=1S/C17H17NO2/c1-3-11-19-15-9-4-5-10-16(15)20-17-13(2)7-6-8-14(17)12-18/h4-10H,3,11H2,1-2H3
InChIKeyDVHCTGWWKQBIAO-UHFFFAOYSA-N
XLogP4.45
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-(2-propoxyphenoxy)aniline
CID 115550861
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2-[2-(2-hydroxyethyl)phenoxy]-3-methylbenzonitrile
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3-methoxy-2-[2-(2-methylphenoxy)ethoxy]benzonitrile
CID 22681564
2-bromo-3-propoxybenzonitrile
CID 172915392
3-methyl-2-(2-propoxyphenoxy)benzenecarbothioamide
CID 107108752
3-chloro-2-(2-propoxyphenoxy)pyridine-4-carbonitrile
CID 107058762
3-butoxybenzene-1,2-dicarbonitrile
CID 18469841
1,3-dimethyl-2-propoxybenzene
CID 579040
2-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289686
2-amino-3-pentoxybenzonitrile
CID 104717212
1,4-dibutoxynaphthalene-2-carbonitrile
CID 102193876

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-propoxyphenoxy)benzonitrile?
The IUPAC name of 3-methyl-2-(2-propoxyphenoxy)benzonitrile (CID 107107419) is 3-methyl-2-(2-propoxyphenoxy)benzonitrile.
What is the SMILES notation for 3-methyl-2-(2-propoxyphenoxy)benzonitrile?
The canonical SMILES for 3-methyl-2-(2-propoxyphenoxy)benzonitrile is CCCOc1ccccc1Oc1c(C)cccc1C#N.
What is the InChIKey of 3-methyl-2-(2-propoxyphenoxy)benzonitrile?
The InChIKey is DVHCTGWWKQBIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-3-11-19-15-9-4-5-10-16(15)20-17-13(2)7-6-8-14(17)12-18/h4-10H,3,11H2,1-2H3.
What are the key properties of 3-methyl-2-(2-propoxyphenoxy)benzonitrile?
3-methyl-2-(2-propoxyphenoxy)benzonitrile has a molecular weight of 267.33 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-propoxyphenoxy)benzonitrile is sourced from PubChem (CID 107107419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).