2-[(4-ethylphenyl)-hydroxymethyl]-2-methylbutanenitrile

C14H19NO — CID 79136342

IUPAC2-[(4-ethylphenyl)-hydroxymethyl]-2-methylbutanenitrile
SMILESCCc1ccc(C(O)C(C)(C#N)CC)cc1
InChIInChI=1S/C14H19NO/c1-4-11-6-8-12(9-7-11)13(16)14(3,5-2)10-15/h6-9,13,16H,4-5H2,1-3H3
InChIKeyZURFRHCMDPNURK-UHFFFAOYSA-N
MW217.31 g/mol
LogP3.22
Rot. Bonds4

About 2-[(4-ethylphenyl)-hydroxymethyl]-2-methylbutanenitrile

2-[(4-ethylphenyl)-hydroxymethyl]-2-methylbutanenitrile (PubChem CID 79136342) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)-hydroxymethyl]-2-methylbutanenitrile.

Molecular Properties

Compound Name2-[(4-ethylphenyl)-hydroxymethyl]-2-methylbutanenitrile
PubChem CID79136342
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name2-[(4-ethylphenyl)-hydroxymethyl]-2-methylbutanenitrile
SMILESCCc1ccc(C(O)C(C)(C#N)CC)cc1
InChIInChI=1S/C14H19NO/c1-4-11-6-8-12(9-7-11)13(16)14(3,5-2)10-15/h6-9,13,16H,4-5H2,1-3H3
InChIKeyZURFRHCMDPNURK-UHFFFAOYSA-N
XLogP3.22
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-2-methylbutanenitrile
CID 79136280
2-[(3-chloro-4-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile
CID 106819177
2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]-2-methylbutanenitrile
CID 113329432
2-bromo-1-(4-ethylphenyl)-2,2-difluoroethanol
CID 107140096
2-[hydroxy(quinolin-6-yl)methyl]-2-methylbutanenitrile
CID 79133168
1-(4-ethylphenyl)-3,3-dimethylbutan-1-ol
CID 61088685
(1R,2S)-1,2-bis(4-ethylphenyl)ethane-1,2-diol
CID 131850770
2-[hydroxy-(3-phenoxyphenyl)methyl]-2-methylbutanenitrile
CID 79124896
1-(4-chlorophenyl)-2-ethyl-2-methylbut-3-yn-1-ol
CID 100937923
2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-2-methylbutanenitrile
CID 114455019
2-[(2-ethylpyrazol-3-yl)-hydroxymethyl]-2-methylbutanenitrile
CID 114558131
(1R)-1-(4-ethylphenyl)butan-1-ol
CID 39237012

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)-hydroxymethyl]-2-methylbutanenitrile?
The IUPAC name of 2-[(4-ethylphenyl)-hydroxymethyl]-2-methylbutanenitrile (CID 79136342) is 2-[(4-ethylphenyl)-hydroxymethyl]-2-methylbutanenitrile.
What is the SMILES notation for 2-[(4-ethylphenyl)-hydroxymethyl]-2-methylbutanenitrile?
The canonical SMILES for 2-[(4-ethylphenyl)-hydroxymethyl]-2-methylbutanenitrile is CCc1ccc(C(O)C(C)(C#N)CC)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)-hydroxymethyl]-2-methylbutanenitrile?
The InChIKey is ZURFRHCMDPNURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-4-11-6-8-12(9-7-11)13(16)14(3,5-2)10-15/h6-9,13,16H,4-5H2,1-3H3.
What are the key properties of 2-[(4-ethylphenyl)-hydroxymethyl]-2-methylbutanenitrile?
2-[(4-ethylphenyl)-hydroxymethyl]-2-methylbutanenitrile has a molecular weight of 217.31 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)-hydroxymethyl]-2-methylbutanenitrile is sourced from PubChem (CID 79136342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).