2-(2-ethylhexoxymethyl)benzonitrile

C16H23NO — CID 43128129

IUPAC2-(2-ethylhexoxymethyl)benzonitrile
SMILESCCCCC(CC)COCc1ccccc1C#N
InChIInChI=1S/C16H23NO/c1-3-5-8-14(4-2)12-18-13-16-10-7-6-9-15(16)11-17/h6-7,9-10,14H,3-5,8,12-13H2,1-2H3
InChIKeyLGPVRNJJOBEKEU-UHFFFAOYSA-N
MW245.37 g/mol
LogP4.29
Rot. Bonds8

About 2-(2-ethylhexoxymethyl)benzonitrile

2-(2-ethylhexoxymethyl)benzonitrile (PubChem CID 43128129) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 2-(2-ethylhexoxymethyl)benzonitrile.

Molecular Properties

Compound Name2-(2-ethylhexoxymethyl)benzonitrile
PubChem CID43128129
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name2-(2-ethylhexoxymethyl)benzonitrile
SMILESCCCCC(CC)COCc1ccccc1C#N
InChIInChI=1S/C16H23NO/c1-3-5-8-14(4-2)12-18-13-16-10-7-6-9-15(16)11-17/h6-7,9-10,14H,3-5,8,12-13H2,1-2H3
InChIKeyLGPVRNJJOBEKEU-UHFFFAOYSA-N
XLogP4.29
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2-ethylhexoxymethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-(2-ethylhexoxymethyl)phenyl]methyl]ethanamine
CID 63490739
2-(2-butylheptyl)benzonitrile
CID 91416269
4-(2-ethylhexoxymethyl)-3-fluorobenzonitrile
CID 43128128
3-(2-ethylhexyl)-2-phenylbenzonitrile
CID 91192220
2-amino-6-(2-ethylhexoxymethyl)benzoic acid
CID 104825406
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
methyl 2-amino-6-(2-ethylhexoxymethyl)benzoate
CID 104825407
2-[(2S)-2-ethylhexoxy]-4-methylbenzonitrile
CID 5479081
2-chloro-4-(2-ethylhexoxy)benzonitrile
CID 63510721
N-[[4-(2-ethylhexoxymethyl)phenyl]methyl]ethanamine
CID 63491260
3-bromo-4-(2-ethylhexoxymethyl)aniline
CID 54918608
3-(2-ethylhexoxymethyl)heptane;titanium
CID 87161815

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexoxymethyl)benzonitrile?
The IUPAC name of 2-(2-ethylhexoxymethyl)benzonitrile (CID 43128129) is 2-(2-ethylhexoxymethyl)benzonitrile.
What is the SMILES notation for 2-(2-ethylhexoxymethyl)benzonitrile?
The canonical SMILES for 2-(2-ethylhexoxymethyl)benzonitrile is CCCCC(CC)COCc1ccccc1C#N.
What is the InChIKey of 2-(2-ethylhexoxymethyl)benzonitrile?
The InChIKey is LGPVRNJJOBEKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-3-5-8-14(4-2)12-18-13-16-10-7-6-9-15(16)11-17/h6-7,9-10,14H,3-5,8,12-13H2,1-2H3.
What are the key properties of 2-(2-ethylhexoxymethyl)benzonitrile?
2-(2-ethylhexoxymethyl)benzonitrile has a molecular weight of 245.37 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexoxymethyl)benzonitrile is sourced from PubChem (CID 43128129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).