2-(3-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile

C18H19NO2 — CID 82137803

IUPAC2-(3-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile
SMILESCOc1cccc(C(C#N)CCOc2cccc(C)c2)c1
InChIInChI=1S/C18H19NO2/c1-14-5-3-8-18(11-14)21-10-9-16(13-19)15-6-4-7-17(12-15)20-2/h3-8,11-12,16H,9-10H2,1-2H3
InChIKeyMMEAYYXQUQTYGA-UHFFFAOYSA-N
MW281.36 g/mol
LogP4.08
Rot. Bonds6

About 2-(3-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile

2-(3-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile (PubChem CID 82137803) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile
PubChem CID82137803
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name2-(3-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile
SMILESCOc1cccc(C(C#N)CCOc2cccc(C)c2)c1
InChIInChI=1S/C18H19NO2/c1-14-5-3-8-18(11-14)21-10-9-16(13-19)15-6-4-7-17(12-15)20-2/h3-8,11-12,16H,9-10H2,1-2H3
InChIKeyMMEAYYXQUQTYGA-UHFFFAOYSA-N
XLogP4.08
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile
CID 82137627
3-[1-cyano-3-(3-methylphenoxy)propyl]benzonitrile
CID 82137699
6-(3-methylphenoxy)-2-phenylhexanenitrile
CID 82136903
2-(3-fluorophenyl)-4-(4-methoxyphenoxy)butanenitrile
CID 82137521
4-(3-methoxyphenoxy)-2-(2-methoxyphenyl)butanenitrile
CID 82137692
4-(3-ethylphenoxy)-2-(4-methylphenyl)butanenitrile
CID 82137019
4-[3-(dimethylamino)phenoxy]-2-(4-methylphenyl)butanenitrile
CID 82137039
4-(2,5-dimethylphenoxy)-2-phenylbutanenitrile
CID 82136950
5-(3-methoxyphenoxy)-2-(2-methylphenyl)pentanenitrile
CID 82137321
6-(3-methylphenoxy)-2-(2-methylphenyl)hexanenitrile
CID 82137305
1-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzene
CID 14047829
3-(dimethylamino)-2-(3-methoxyphenyl)propanenitrile
CID 82076986

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile?
The IUPAC name of 2-(3-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile (CID 82137803) is 2-(3-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile.
What is the SMILES notation for 2-(3-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile?
The canonical SMILES for 2-(3-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile is COc1cccc(C(C#N)CCOc2cccc(C)c2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile?
The InChIKey is MMEAYYXQUQTYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-14-5-3-8-18(11-14)21-10-9-16(13-19)15-6-4-7-17(12-15)20-2/h3-8,11-12,16H,9-10H2,1-2H3.
What are the key properties of 2-(3-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile?
2-(3-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile has a molecular weight of 281.36 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile is sourced from PubChem (CID 82137803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).