3-[3-(2-hydroxyethyl)phenyl]-3-methyloctanenitrile

C17H25NO — CID 130451923

IUPAC3-[3-(2-hydroxyethyl)phenyl]-3-methyloctanenitrile
SMILESCCCCCC(C)(CC#N)c1cccc(CCO)c1
InChIInChI=1S/C17H25NO/c1-3-4-5-10-17(2,11-12-18)16-8-6-7-15(14-16)9-13-19/h6-8,14,19H,3-5,9-11,13H2,1-2H3
InChIKeyMFMDMZOETOCWDF-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.97
Rot. Bonds8

About 3-[3-(2-hydroxyethyl)phenyl]-3-methyloctanenitrile

3-[3-(2-hydroxyethyl)phenyl]-3-methyloctanenitrile (PubChem CID 130451923) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 3-[3-(2-hydroxyethyl)phenyl]-3-methyloctanenitrile.

Molecular Properties

Compound Name3-[3-(2-hydroxyethyl)phenyl]-3-methyloctanenitrile
PubChem CID130451923
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name3-[3-(2-hydroxyethyl)phenyl]-3-methyloctanenitrile
SMILESCCCCCC(C)(CC#N)c1cccc(CCO)c1
InChIInChI=1S/C17H25NO/c1-3-4-5-10-17(2,11-12-18)16-8-6-7-15(14-16)9-13-19/h6-8,14,19H,3-5,9-11,13H2,1-2H3
InChIKeyMFMDMZOETOCWDF-UHFFFAOYSA-N
XLogP3.97
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[3-(2-hydroxyethyl)phenyl]-3-methyloctanenitrile 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

2-(3-pentylphenyl)ethanol
CID 163236984
2-methyl-2-phenyloctanenitrile
CID 161194132
2-(3-octoxyphenyl)ethanol
CID 141227544
1-bromo-3-(3-methylnonan-3-yl)benzene
CID 134535746
3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile
CID 116542774
2-[3-(1,1-difluoro-2-methylpropyl)phenyl]ethanol
CID 116992678
3-(2-ethyl-2-methyloctyl)benzonitrile
CID 135265138
3-(2-hydroxyethyl)benzonitrile
CID 14926727
pentyl 5-(3-tert-butylphenyl)pentanoate
CID 174752066
2-[3-(dibutylamino)phenyl]ethanol
CID 101199746
2-(3-chlorophenyl)-2-[6-(3-chlorophenyl)-4-(methyldiazenyl)hexyl]tetradecanenitrile
CID 70061814
1-butyl-3-tert-butylbenzene;decyl dihydrogen phosphite
CID 158558056

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-hydroxyethyl)phenyl]-3-methyloctanenitrile?
The IUPAC name of 3-[3-(2-hydroxyethyl)phenyl]-3-methyloctanenitrile (CID 130451923) is 3-[3-(2-hydroxyethyl)phenyl]-3-methyloctanenitrile.
What is the SMILES notation for 3-[3-(2-hydroxyethyl)phenyl]-3-methyloctanenitrile?
The canonical SMILES for 3-[3-(2-hydroxyethyl)phenyl]-3-methyloctanenitrile is CCCCCC(C)(CC#N)c1cccc(CCO)c1.
What is the InChIKey of 3-[3-(2-hydroxyethyl)phenyl]-3-methyloctanenitrile?
The InChIKey is MFMDMZOETOCWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-3-4-5-10-17(2,11-12-18)16-8-6-7-15(14-16)9-13-19/h6-8,14,19H,3-5,9-11,13H2,1-2H3.
What are the key properties of 3-[3-(2-hydroxyethyl)phenyl]-3-methyloctanenitrile?
3-[3-(2-hydroxyethyl)phenyl]-3-methyloctanenitrile has a molecular weight of 259.39 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-hydroxyethyl)phenyl]-3-methyloctanenitrile is sourced from PubChem (CID 130451923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).