2-(4-ethoxyphenyl)-3-methylpentanenitrile

C14H19NO — CID 79445729

IUPAC2-(4-ethoxyphenyl)-3-methylpentanenitrile
SMILESCCOc1ccc(C(C#N)C(C)CC)cc1
InChIInChI=1S/C14H19NO/c1-4-11(3)14(10-15)12-6-8-13(9-7-12)16-5-2/h6-9,11,14H,4-5H2,1-3H3
InChIKeyWCYFAIUJQGODQC-UHFFFAOYSA-N
MW217.31 g/mol
LogP3.74
Rot. Bonds5

About 2-(4-ethoxyphenyl)-3-methylpentanenitrile

2-(4-ethoxyphenyl)-3-methylpentanenitrile (PubChem CID 79445729) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-3-methylpentanenitrile.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-3-methylpentanenitrile
PubChem CID79445729
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name2-(4-ethoxyphenyl)-3-methylpentanenitrile
SMILESCCOc1ccc(C(C#N)C(C)CC)cc1
InChIInChI=1S/C14H19NO/c1-4-11(3)14(10-15)12-6-8-13(9-7-12)16-5-2/h6-9,11,14H,4-5H2,1-3H3
InChIKeyWCYFAIUJQGODQC-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-2-(4-ethoxyphenyl)acetonitrile
CID 83086822
2-ethoxy-2-(4-ethoxyphenyl)acetonitrile
CID 66072555
1-(1-bromo-2-methylbutyl)-4-ethoxybenzene
CID 63436936
1-(4-ethoxyphenyl)-2-methylbutan-1-amine
CID 12771706
2-(4-ethoxyphenyl)-5,6,6-trimethyl-3-oxoheptanenitrile
CID 63833452
2-cyano-2-(4-ethoxyphenyl)acetic acid
CID 63272630
(3S)-3-amino-3-(4-ethoxyphenyl)propanenitrile
CID 95436607
[(1S)-1-(4-ethoxyphenyl)ethyl]azanium chloride
CID 89251854
2-(3,5-difluorophenyl)-3-methylpentanenitrile
CID 79446877
2-(4-ethoxyphenyl)pentan-3-amine
CID 79308575
2-[4-(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)butanedinitrile
CID 67215235
2-(butylamino)-2-(4-ethoxyphenyl)acetonitrile
CID 82019956

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-3-methylpentanenitrile?
The IUPAC name of 2-(4-ethoxyphenyl)-3-methylpentanenitrile (CID 79445729) is 2-(4-ethoxyphenyl)-3-methylpentanenitrile.
What is the SMILES notation for 2-(4-ethoxyphenyl)-3-methylpentanenitrile?
The canonical SMILES for 2-(4-ethoxyphenyl)-3-methylpentanenitrile is CCOc1ccc(C(C#N)C(C)CC)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-3-methylpentanenitrile?
The InChIKey is WCYFAIUJQGODQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-4-11(3)14(10-15)12-6-8-13(9-7-12)16-5-2/h6-9,11,14H,4-5H2,1-3H3.
What are the key properties of 2-(4-ethoxyphenyl)-3-methylpentanenitrile?
2-(4-ethoxyphenyl)-3-methylpentanenitrile has a molecular weight of 217.31 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-3-methylpentanenitrile is sourced from PubChem (CID 79445729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).