2-[(3-ethyl-4-methoxyphenyl)methyl]butanenitrile

C14H19NO — CID 116931524

IUPAC2-[(3-ethyl-4-methoxyphenyl)methyl]butanenitrile
SMILESCCc1cc(CC(C#N)CC)ccc1OC
InChIInChI=1S/C14H19NO/c1-4-11(10-15)8-12-6-7-14(16-3)13(5-2)9-12/h6-7,9,11H,4-5,8H2,1-3H3
InChIKeyVZFKERAPRFXFAK-UHFFFAOYSA-N
MW217.31 g/mol
LogP3.35
Rot. Bonds5

About 2-[(3-ethyl-4-methoxyphenyl)methyl]butanenitrile

2-[(3-ethyl-4-methoxyphenyl)methyl]butanenitrile (PubChem CID 116931524) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 2-[(3-ethyl-4-methoxyphenyl)methyl]butanenitrile.

Molecular Properties

Compound Name2-[(3-ethyl-4-methoxyphenyl)methyl]butanenitrile
PubChem CID116931524
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name2-[(3-ethyl-4-methoxyphenyl)methyl]butanenitrile
SMILESCCc1cc(CC(C#N)CC)ccc1OC
InChIInChI=1S/C14H19NO/c1-4-11(10-15)8-12-6-7-14(16-3)13(5-2)9-12/h6-7,9,11H,4-5,8H2,1-3H3
InChIKeyVZFKERAPRFXFAK-UHFFFAOYSA-N
XLogP3.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile
CID 116931503
3-(3-ethyl-4-methoxyphenyl)-2-(2-methylphenyl)propanenitrile
CID 82141674
2-[(2-methoxy-5-propan-2-ylphenyl)methyl]butanenitrile
CID 116931504
2-(3,4-dichlorophenyl)-3-(3-ethyl-4-methoxyphenyl)propanenitrile
CID 82141675
1-(3-ethyl-4-methoxyphenyl)-N-methylbutan-2-amine
CID 112513153
4-(3-ethyl-4-methoxyphenyl)butanenitrile
CID 96657172
2-[(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile
CID 116931688
2-[(3-ethyl-4-methoxyphenyl)methylamino]acetonitrile
CID 115130978
2-(3-ethyl-4-methoxyphenyl)-3-(4-methoxyphenyl)propanenitrile
CID 82140756
(3-ethyl-4-methoxyphenyl)methanethiol
CID 82125341
2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hydroxypropanenitrile
CID 82350295
ethyl 3-(3-ethyl-4-methoxyphenyl)-2-methylpropanoate
CID 58566780

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-4-methoxyphenyl)methyl]butanenitrile?
The IUPAC name of 2-[(3-ethyl-4-methoxyphenyl)methyl]butanenitrile (CID 116931524) is 2-[(3-ethyl-4-methoxyphenyl)methyl]butanenitrile.
What is the SMILES notation for 2-[(3-ethyl-4-methoxyphenyl)methyl]butanenitrile?
The canonical SMILES for 2-[(3-ethyl-4-methoxyphenyl)methyl]butanenitrile is CCc1cc(CC(C#N)CC)ccc1OC.
What is the InChIKey of 2-[(3-ethyl-4-methoxyphenyl)methyl]butanenitrile?
The InChIKey is VZFKERAPRFXFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-4-11(10-15)8-12-6-7-14(16-3)13(5-2)9-12/h6-7,9,11H,4-5,8H2,1-3H3.
What are the key properties of 2-[(3-ethyl-4-methoxyphenyl)methyl]butanenitrile?
2-[(3-ethyl-4-methoxyphenyl)methyl]butanenitrile has a molecular weight of 217.31 g/mol, XLogP of 3.35, 5 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)methyl]butanenitrile is sourced from PubChem (CID 116931524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).