3-[1-cyano-4-(2,3-dimethylphenoxy)butyl]benzonitrile

C20H20N2O — CID 82137720

IUPAC3-[1-cyano-4-(2,3-dimethylphenoxy)butyl]benzonitrile
SMILESCc1cccc(OCCCC(C#N)c2cccc(C#N)c2)c1C
InChIInChI=1S/C20H20N2O/c1-15-6-3-10-20(16(15)2)23-11-5-9-19(14-22)18-8-4-7-17(12-18)13-21/h3-4,6-8,10,12,19H,5,9,11H2,1-2H3
InChIKeyHFBULIHFLBACQD-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.64
Rot. Bonds6

About 3-[1-cyano-4-(2,3-dimethylphenoxy)butyl]benzonitrile

3-[1-cyano-4-(2,3-dimethylphenoxy)butyl]benzonitrile (PubChem CID 82137720) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-[1-cyano-4-(2,3-dimethylphenoxy)butyl]benzonitrile.

Molecular Properties

Compound Name3-[1-cyano-4-(2,3-dimethylphenoxy)butyl]benzonitrile
PubChem CID82137720
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name3-[1-cyano-4-(2,3-dimethylphenoxy)butyl]benzonitrile
SMILESCc1cccc(OCCCC(C#N)c2cccc(C#N)c2)c1C
InChIInChI=1S/C20H20N2O/c1-15-6-3-10-20(16(15)2)23-11-5-9-19(14-22)18-8-4-7-17(12-18)13-21/h3-4,6-8,10,12,19H,5,9,11H2,1-2H3
InChIKeyHFBULIHFLBACQD-UHFFFAOYSA-N
XLogP4.64
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[1-cyano-4-(2,3-dimethylphenoxy)butyl]benzonitrile
CID 82137772
3-[1-cyano-3-(2,6-dimethylphenoxy)propyl]benzonitrile
CID 82137729
3-[1-cyano-3-(2,4-dimethylphenoxy)propyl]benzonitrile
CID 82137731
3-[1-cyano-3-(3-methylphenoxy)propyl]benzonitrile
CID 82137699
4-[2-(2,3-dimethylphenoxy)ethoxy]-3-ethoxybenzonitrile
CID 20986781
1,2-dimethyl-3-(4-methylpentoxy)benzene
CID 103432295
2-(3-chlorophenyl)-4-(2-methylphenoxy)butanenitrile
CID 82137183
3-[3-(4-chlorophenoxy)-1-cyanopropyl]benzonitrile
CID 82137701
3-[2-(2-methylphenoxy)ethoxy]benzonitrile
CID 20987302
4-(2,3-dimethylphenoxy)-2-(propan-2-ylamino)butanenitrile
CID 63027852
5-(3,5-dimethylphenoxy)-2-phenylpentanenitrile
CID 82136917
3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile
CID 102665776

Frequently Asked Questions

What is the IUPAC name of 3-[1-cyano-4-(2,3-dimethylphenoxy)butyl]benzonitrile?
The IUPAC name of 3-[1-cyano-4-(2,3-dimethylphenoxy)butyl]benzonitrile (CID 82137720) is 3-[1-cyano-4-(2,3-dimethylphenoxy)butyl]benzonitrile.
What is the SMILES notation for 3-[1-cyano-4-(2,3-dimethylphenoxy)butyl]benzonitrile?
The canonical SMILES for 3-[1-cyano-4-(2,3-dimethylphenoxy)butyl]benzonitrile is Cc1cccc(OCCCC(C#N)c2cccc(C#N)c2)c1C.
What is the InChIKey of 3-[1-cyano-4-(2,3-dimethylphenoxy)butyl]benzonitrile?
The InChIKey is HFBULIHFLBACQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O/c1-15-6-3-10-20(16(15)2)23-11-5-9-19(14-22)18-8-4-7-17(12-18)13-21/h3-4,6-8,10,12,19H,5,9,11H2,1-2H3.
What are the key properties of 3-[1-cyano-4-(2,3-dimethylphenoxy)butyl]benzonitrile?
3-[1-cyano-4-(2,3-dimethylphenoxy)butyl]benzonitrile has a molecular weight of 304.39 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-cyano-4-(2,3-dimethylphenoxy)butyl]benzonitrile is sourced from PubChem (CID 82137720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).