2-(3-ethyl-4-methoxyphenyl)-4-phenylbutanenitrile

C19H21NO — CID 82137906

IUPAC2-(3-ethyl-4-methoxyphenyl)-4-phenylbutanenitrile
SMILESCCc1cc(C(C#N)CCc2ccccc2)ccc1OC
InChIInChI=1S/C19H21NO/c1-3-16-13-17(11-12-19(16)21-2)18(14-20)10-9-15-7-5-4-6-8-15/h4-8,11-13,18H,3,9-10H2,1-2H3
InChIKeyVVWAPRVXHVEJBZ-UHFFFAOYSA-N
MW279.38 g/mol
LogP4.50
Rot. Bonds6

About 2-(3-ethyl-4-methoxyphenyl)-4-phenylbutanenitrile

2-(3-ethyl-4-methoxyphenyl)-4-phenylbutanenitrile (PubChem CID 82137906) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-(3-ethyl-4-methoxyphenyl)-4-phenylbutanenitrile.

Molecular Properties

Compound Name2-(3-ethyl-4-methoxyphenyl)-4-phenylbutanenitrile
PubChem CID82137906
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name2-(3-ethyl-4-methoxyphenyl)-4-phenylbutanenitrile
SMILESCCc1cc(C(C#N)CCc2ccccc2)ccc1OC
InChIInChI=1S/C19H21NO/c1-3-16-13-17(11-12-19(16)21-2)18(14-20)10-9-15-7-5-4-6-8-15/h4-8,11-13,18H,3,9-10H2,1-2H3
InChIKeyVVWAPRVXHVEJBZ-UHFFFAOYSA-N
XLogP4.50
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(dimethylamino)-2-(3-ethyl-4-methoxyphenyl)butanenitrile
CID 112508618
2-(3-ethyl-4-methoxyphenyl)-3-(4-methoxyphenyl)propanenitrile
CID 82140756
2-(3-ethyl-4-methoxyphenyl)-5-phenylpentan-1-amine
CID 82138520
2-cyano-2-(3-ethyl-4-methoxyphenyl)acetic acid
CID 82114135
2-(3-ethyl-4-methoxyphenyl)-3-oxopropanenitrile
CID 82112546
3-(3-ethyl-4-methoxyphenyl)-2-(2-methylphenyl)propanenitrile
CID 82141674
2-(3,4-dichlorophenyl)-4-phenylbutanenitrile
CID 82137373
4-(1-cyano-3-phenylpropyl)benzonitrile
CID 82137801
2-(3,4-dichlorophenyl)-3-(3-ethyl-4-methoxyphenyl)propanenitrile
CID 82141675
4-(difluoromethyl)-2-ethyl-1-methoxybenzene
CID 176934725
2-(5-chloro-2-methoxyphenyl)-5-phenylpentanenitrile
CID 82137909
4-(3-ethyl-4-methoxyphenyl)butanenitrile
CID 96657172

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-4-methoxyphenyl)-4-phenylbutanenitrile?
The IUPAC name of 2-(3-ethyl-4-methoxyphenyl)-4-phenylbutanenitrile (CID 82137906) is 2-(3-ethyl-4-methoxyphenyl)-4-phenylbutanenitrile.
What is the SMILES notation for 2-(3-ethyl-4-methoxyphenyl)-4-phenylbutanenitrile?
The canonical SMILES for 2-(3-ethyl-4-methoxyphenyl)-4-phenylbutanenitrile is CCc1cc(C(C#N)CCc2ccccc2)ccc1OC.
What is the InChIKey of 2-(3-ethyl-4-methoxyphenyl)-4-phenylbutanenitrile?
The InChIKey is VVWAPRVXHVEJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c1-3-16-13-17(11-12-19(16)21-2)18(14-20)10-9-15-7-5-4-6-8-15/h4-8,11-13,18H,3,9-10H2,1-2H3.
What are the key properties of 2-(3-ethyl-4-methoxyphenyl)-4-phenylbutanenitrile?
2-(3-ethyl-4-methoxyphenyl)-4-phenylbutanenitrile has a molecular weight of 279.38 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-4-methoxyphenyl)-4-phenylbutanenitrile is sourced from PubChem (CID 82137906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).