2-[(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile

C15H21NO — CID 116931688

IUPAC2-[(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile
SMILESCCc1ccc(OC)c(CC(C#N)C(C)C)c1
InChIInChI=1S/C15H21NO/c1-5-12-6-7-15(17-4)13(8-12)9-14(10-16)11(2)3/h6-8,11,14H,5,9H2,1-4H3
InChIKeyKJBAADAKEHIVGG-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.60
Rot. Bonds5

About 2-[(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile

2-[(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile (PubChem CID 116931688) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-[(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile
PubChem CID116931688
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name2-[(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile
SMILESCCc1ccc(OC)c(CC(C#N)C(C)C)c1
InChIInChI=1S/C15H21NO/c1-5-12-6-7-15(17-4)13(8-12)9-14(10-16)11(2)3/h6-8,11,14H,5,9H2,1-4H3
InChIKeyKJBAADAKEHIVGG-UHFFFAOYSA-N
XLogP3.60
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloro-4-methoxyphenyl)-3-(5-ethyl-2-methoxyphenyl)propanenitrile
CID 82141551
2-[amino-(5-ethyl-2-methoxyphenyl)methyl]butanenitrile
CID 116946182
2-(3-chlorophenyl)-3-(5-ethyl-2-methoxyphenyl)propanenitrile
CID 82141531
2-(bromomethyl)-4-ethyl-1-methoxybenzene
CID 116932379
2-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylbutanenitrile
CID 116931708
5-(5-ethyl-2-methoxyphenyl)-4-methylpentan-2-amine
CID 83942714
2-[(3-ethyl-4-methoxyphenyl)methyl]butanenitrile
CID 116931524
2-[(4-ethylphenyl)methyl]-3-methylbutanenitrile
CID 116931635
5-(5-ethyl-2-methoxyphenyl)-4-methylpentan-2-one
CID 83942693
2-[amino-(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile
CID 116946337
2-(5-ethyl-2-methoxyphenyl)-3-oxopropanenitrile
CID 82112548
1-[(5-ethyl-2-methoxyphenyl)methyl]cyclopropane-1-carbonitrile
CID 116837091

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile (CID 116931688) is 2-[(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile is CCc1ccc(OC)c(CC(C#N)C(C)C)c1.
What is the InChIKey of 2-[(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile?
The InChIKey is KJBAADAKEHIVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-5-12-6-7-15(17-4)13(8-12)9-14(10-16)11(2)3/h6-8,11,14H,5,9H2,1-4H3.
What are the key properties of 2-[(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile?
2-[(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile has a molecular weight of 231.34 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile is sourced from PubChem (CID 116931688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).