2-[(4-ethylphenyl)methyl]-3-methylbutanenitrile

C14H19N — CID 116931635

IUPAC2-[(4-ethylphenyl)methyl]-3-methylbutanenitrile
SMILESCCc1ccc(CC(C#N)C(C)C)cc1
InChIInChI=1S/C14H19N/c1-4-12-5-7-13(8-6-12)9-14(10-15)11(2)3/h5-8,11,14H,4,9H2,1-3H3
InChIKeyDCCPBIWKSLVVNO-UHFFFAOYSA-N
MW201.31 g/mol
LogP3.59
Rot. Bonds4

About 2-[(4-ethylphenyl)methyl]-3-methylbutanenitrile

2-[(4-ethylphenyl)methyl]-3-methylbutanenitrile (PubChem CID 116931635) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[(4-ethylphenyl)methyl]-3-methylbutanenitrile
PubChem CID116931635
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Name2-[(4-ethylphenyl)methyl]-3-methylbutanenitrile
SMILESCCc1ccc(CC(C#N)C(C)C)cc1
InChIInChI=1S/C14H19N/c1-4-12-5-7-13(8-6-12)9-14(10-15)11(2)3/h5-8,11,14H,4,9H2,1-3H3
InChIKeyDCCPBIWKSLVVNO-UHFFFAOYSA-N
XLogP3.59
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-benzyl-3-methylbutanenitrile;N-methylmethanamine
CID 21389679
2-[(3,4-dimethylphenyl)methyl]-3-methylbutanenitrile
CID 116931638
2-[(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile
CID 116931688
4-cyano-N-(4-ethylphenyl)-5-methylhexanamide
CID 112516687
3-methyl-2-(naphthalen-2-ylmethyl)butanenitrile
CID 116931777
3-methyl-2-(1H-pyrrol-3-ylmethyl)butanenitrile
CID 116931700
[3-(4-ethylphenyl)-2-methylpropyl] thiocyanate
CID 112717239
1-ethyl-4-(2-methylpropyl)benzene;methane;propane
CID 154659572
3-(4-ethylphenyl)-2-(4-methylphenyl)propanenitrile
CID 82087236
2-(4-ethyl-N-methylanilino)propanenitrile
CID 115129945
2-bromo-2-(4-ethylphenyl)acetonitrile
CID 83086096
alumane;1,4-diethylbenzene
CID 174296012

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[(4-ethylphenyl)methyl]-3-methylbutanenitrile (CID 116931635) is 2-[(4-ethylphenyl)methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[(4-ethylphenyl)methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[(4-ethylphenyl)methyl]-3-methylbutanenitrile is CCc1ccc(CC(C#N)C(C)C)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)methyl]-3-methylbutanenitrile?
The InChIKey is DCCPBIWKSLVVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N/c1-4-12-5-7-13(8-6-12)9-14(10-15)11(2)3/h5-8,11,14H,4,9H2,1-3H3.
What are the key properties of 2-[(4-ethylphenyl)methyl]-3-methylbutanenitrile?
2-[(4-ethylphenyl)methyl]-3-methylbutanenitrile has a molecular weight of 201.31 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)methyl]-3-methylbutanenitrile is sourced from PubChem (CID 116931635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).