5-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpentanenitrile

C15H20ClNO2 — CID 65255825

IUPAC5-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpentanenitrile
SMILESCC(O)c1cc(Cl)ccc1OCCCC(C)(C)C#N
InChIInChI=1S/C15H20ClNO2/c1-11(18)13-9-12(16)5-6-14(13)19-8-4-7-15(2,3)10-17/h5-6,9,11,18H,4,7-8H2,1-3H3
InChIKeyLBZIJBAAIUZGPQ-UHFFFAOYSA-N
MW281.78 g/mol
LogP4.10
Rot. Bonds6

About 5-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpentanenitrile

5-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpentanenitrile (PubChem CID 65255825) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 5-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpentanenitrile
PubChem CID65255825
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name5-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpentanenitrile
SMILESCC(O)c1cc(Cl)ccc1OCCCC(C)(C)C#N
InChIInChI=1S/C15H20ClNO2/c1-11(18)13-9-12(16)5-6-14(13)19-8-4-7-15(2,3)10-17/h5-6,9,11,18H,4,7-8H2,1-3H3
InChIKeyLBZIJBAAIUZGPQ-UHFFFAOYSA-N
XLogP4.10
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpentanenitrile 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

6-[2-(1-hydroxyethyl)-4-methylphenoxy]-2,2-dimethylhexanenitrile
CID 106712938
(1S)-1-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]ethanol
CID 78931515
5-[4-chloro-2-(hydroxymethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255404
5-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpentanenitrile
CID 65255690
5-[5-fluoro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255879
(1S)-1-[5-chloro-2-(4-methoxybutoxy)phenyl]ethanol
CID 104648019
(1S)-1-[5-chloro-2-(3-methoxypropoxy)phenyl]ethanol
CID 78931460
(1S)-1-[5-chloro-2-(3-fluoropropoxy)phenyl]ethanol
CID 81113981
(1R)-1-(5-chloro-2-propoxyphenyl)ethanol
CID 63364392
4-chloro-2-(4-cyano-4-methylpentoxy)benzonitrile
CID 80708576
1-(5-chloro-2-heptoxyphenyl)ethanol
CID 63533676
(1S)-1-(5-chloro-2-heptoxyphenyl)ethanol
CID 63533695

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpentanenitrile (CID 65255825) is 5-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpentanenitrile is CC(O)c1cc(Cl)ccc1OCCCC(C)(C)C#N.
What is the InChIKey of 5-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpentanenitrile?
The InChIKey is LBZIJBAAIUZGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-11(18)13-9-12(16)5-6-14(13)19-8-4-7-15(2,3)10-17/h5-6,9,11,18H,4,7-8H2,1-3H3.
What are the key properties of 5-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpentanenitrile?
5-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpentanenitrile has a molecular weight of 281.78 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65255825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).