2-[(2S)-2-ethylhexoxy]-4-methylbenzonitrile

C16H23NO — CID 5479081

IUPAC2-[(2S)-2-ethylhexoxy]-4-methylbenzonitrile
SMILESCCCC[C@H](CC)COc1cc(C)ccc1C#N
InChIInChI=1S/C16H23NO/c1-4-6-7-14(5-2)12-18-16-10-13(3)8-9-15(16)11-17/h8-10,14H,4-7,12H2,1-3H3/t14-/m0/s1
InChIKeyRBMFEVHZSUARPP-AWEZNQCLSA-N
MW245.37 g/mol
LogP4.46
Rot. Bonds7

About 2-[(2S)-2-ethylhexoxy]-4-methylbenzonitrile

2-[(2S)-2-ethylhexoxy]-4-methylbenzonitrile (PubChem CID 5479081) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 2-[(2S)-2-ethylhexoxy]-4-methylbenzonitrile.

Molecular Properties

Compound Name2-[(2S)-2-ethylhexoxy]-4-methylbenzonitrile
PubChem CID5479081
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name2-[(2S)-2-ethylhexoxy]-4-methylbenzonitrile
SMILESCCCC[C@H](CC)COc1cc(C)ccc1C#N
InChIInChI=1S/C16H23NO/c1-4-6-7-14(5-2)12-18-16-10-13(3)8-9-15(16)11-17/h8-10,14H,4-7,12H2,1-3H3/t14-/m0/s1
InChIKeyRBMFEVHZSUARPP-AWEZNQCLSA-N
XLogP4.46
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-ethylhexoxy)-4-methylaniline
CID 63404064
4-methyl-2-(2-methylpropoxy)benzonitrile
CID 62302468
3-[2-(2-ethylhexoxy)-5-methylphenyl]prop-2-yn-1-amine
CID 63418926
2-chloro-4-(2-ethylhexoxy)benzonitrile
CID 63510721
1-(2-ethylhexoxy)-4-methyl-2-nitrobenzene
CID 90285716
3-bromo-4-(2-ethylhexoxy)benzonitrile
CID 82797324
N-[[2-(2-ethylhexoxy)-5-methylphenyl]methyl]ethanamine
CID 63485344
N-ethyl-1-[2-(2-ethylhexoxy)-5-methylphenyl]ethanamine
CID 63499914
4-methyl-2-pentan-2-yloxybenzonitrile
CID 102981671
2-(2-ethylhexoxy)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107930160
2-[3-cyano-4-[(2S)-2-ethylhexoxy]thiophen-2-yl]-4-[(2R)-2-ethylhexoxy]thiophene-3-carbonitrile
CID 139037210
1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
CID 90923356

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-ethylhexoxy]-4-methylbenzonitrile?
The IUPAC name of 2-[(2S)-2-ethylhexoxy]-4-methylbenzonitrile (CID 5479081) is 2-[(2S)-2-ethylhexoxy]-4-methylbenzonitrile.
What is the SMILES notation for 2-[(2S)-2-ethylhexoxy]-4-methylbenzonitrile?
The canonical SMILES for 2-[(2S)-2-ethylhexoxy]-4-methylbenzonitrile is CCCC[C@H](CC)COc1cc(C)ccc1C#N.
What is the InChIKey of 2-[(2S)-2-ethylhexoxy]-4-methylbenzonitrile?
The InChIKey is RBMFEVHZSUARPP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO/c1-4-6-7-14(5-2)12-18-16-10-13(3)8-9-15(16)11-17/h8-10,14H,4-7,12H2,1-3H3/t14-/m0/s1.
What are the key properties of 2-[(2S)-2-ethylhexoxy]-4-methylbenzonitrile?
2-[(2S)-2-ethylhexoxy]-4-methylbenzonitrile has a molecular weight of 245.37 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-ethylhexoxy]-4-methylbenzonitrile is sourced from PubChem (CID 5479081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).