3-[1-cyano-3-(3-methylphenoxy)propyl]benzonitrile

C18H16N2O — CID 82137699

IUPAC3-[1-cyano-3-(3-methylphenoxy)propyl]benzonitrile
SMILESCc1cccc(OCCC(C#N)c2cccc(C#N)c2)c1
InChIInChI=1S/C18H16N2O/c1-14-4-2-7-18(10-14)21-9-8-17(13-20)16-6-3-5-15(11-16)12-19/h2-7,10-11,17H,8-9H2,1H3
InChIKeyMXTCKRKAYPEHQU-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.94
Rot. Bonds5

About 3-[1-cyano-3-(3-methylphenoxy)propyl]benzonitrile

3-[1-cyano-3-(3-methylphenoxy)propyl]benzonitrile (PubChem CID 82137699) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[1-cyano-3-(3-methylphenoxy)propyl]benzonitrile.

Molecular Properties

Compound Name3-[1-cyano-3-(3-methylphenoxy)propyl]benzonitrile
PubChem CID82137699
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name3-[1-cyano-3-(3-methylphenoxy)propyl]benzonitrile
SMILESCc1cccc(OCCC(C#N)c2cccc(C#N)c2)c1
InChIInChI=1S/C18H16N2O/c1-14-4-2-7-18(10-14)21-9-8-17(13-20)16-6-3-5-15(11-16)12-19/h2-7,10-11,17H,8-9H2,1H3
InChIKeyMXTCKRKAYPEHQU-UHFFFAOYSA-N
XLogP3.94
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile
CID 82137803
3-[1-cyano-3-(2,4-dimethylphenoxy)propyl]benzonitrile
CID 82137731
2-(4-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile
CID 82137627
3-[3-(4-chlorophenoxy)-1-cyanopropyl]benzonitrile
CID 82137701
3-[1-cyano-3-(2,6-dimethylphenoxy)propyl]benzonitrile
CID 82137729
6-(3-methylphenoxy)-2-phenylhexanenitrile
CID 82136903
4-[3-(3-methylphenoxy)propoxy]benzonitrile
CID 43213922
4-(3-ethylphenoxy)-2-(4-methylphenyl)butanenitrile
CID 82137019
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
3-[1-cyano-4-(2,3-dimethylphenoxy)butyl]benzonitrile
CID 82137720
4-[3-(dimethylamino)phenoxy]-2-(4-methylphenyl)butanenitrile
CID 82137039
4-[4-[2-(3-methylphenoxy)ethoxy]phenyl]benzonitrile
CID 7670232

Frequently Asked Questions

What is the IUPAC name of 3-[1-cyano-3-(3-methylphenoxy)propyl]benzonitrile?
The IUPAC name of 3-[1-cyano-3-(3-methylphenoxy)propyl]benzonitrile (CID 82137699) is 3-[1-cyano-3-(3-methylphenoxy)propyl]benzonitrile.
What is the SMILES notation for 3-[1-cyano-3-(3-methylphenoxy)propyl]benzonitrile?
The canonical SMILES for 3-[1-cyano-3-(3-methylphenoxy)propyl]benzonitrile is Cc1cccc(OCCC(C#N)c2cccc(C#N)c2)c1.
What is the InChIKey of 3-[1-cyano-3-(3-methylphenoxy)propyl]benzonitrile?
The InChIKey is MXTCKRKAYPEHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c1-14-4-2-7-18(10-14)21-9-8-17(13-20)16-6-3-5-15(11-16)12-19/h2-7,10-11,17H,8-9H2,1H3.
What are the key properties of 3-[1-cyano-3-(3-methylphenoxy)propyl]benzonitrile?
3-[1-cyano-3-(3-methylphenoxy)propyl]benzonitrile has a molecular weight of 276.34 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-cyano-3-(3-methylphenoxy)propyl]benzonitrile is sourced from PubChem (CID 82137699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).