2-(3,4-dichlorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)butanenitrile

C16H19Cl2NO3 — CID 15381165

IUPAC2-(3,4-dichlorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)butanenitrile
SMILESN#CC(CO)(CCOC1CCCCO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H19Cl2NO3/c17-13-5-4-12(9-14(13)18)16(10-19,11-20)6-8-22-15-3-1-2-7-21-15/h4-5,9,15,20H,1-3,6-8,11H2
InChIKeyVFKPXZKFEQZQEM-UHFFFAOYSA-N
MW344.24 g/mol
LogP3.68
Rot. Bonds6

About 2-(3,4-dichlorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)butanenitrile

2-(3,4-dichlorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)butanenitrile (PubChem CID 15381165) has the molecular formula C16H19Cl2NO3 and a molecular weight of 344.24 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)butanenitrile.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)butanenitrile
PubChem CID15381165
Molecular FormulaC16H19Cl2NO3
Molecular Weight344.24 g/mol
Exact Mass343.07
IUPAC Name2-(3,4-dichlorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)butanenitrile
SMILESN#CC(CO)(CCOC1CCCCO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H19Cl2NO3/c17-13-5-4-12(9-14(13)18)16(10-19,11-20)6-8-22-15-3-1-2-7-21-15/h4-5,9,15,20H,1-3,6-8,11H2
InChIKeyVFKPXZKFEQZQEM-UHFFFAOYSA-N
XLogP3.68
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3,4-dichlorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)butanenitrile 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-(Aminomethyl)-2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butan-1-ol
CID 15381166
2-(3,4-Dichlorophenyl)-5-(tetrahydropyran-2-yloxy)pentanenitrile
CID 15381168
2-(3,4-Dichlorophenyl)-2-(hydroxymethyl)-5-(oxan-2-yloxy)pentanenitrile
CID 15381169
2-(Aminomethyl)-2-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentan-1-ol
CID 15381170
2-(3-Cyano-3-(3,4-dichlorophenyl)propyl)oxytetrahydropyran
CID 15670807
3-Cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoic acid
CID 18333275
3-Cyano-3-(3,4-dichlorophenyl)-2-ethyl-6-(oxan-2-yloxy)hexanoic acid
CID 18333375
3-Cyano-3-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoic acid
CID 18333517
2-[3,4-Dichloro-2-[2-(oxan-2-yloxy)ethyl]phenyl]acetonitrile
CID 19007194
2-(2,3-Dichlorophenyl)-4-(oxan-2-yloxy)butanenitrile
CID 19076658
4-Cyano-4-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid
CID 22376623
4-Cyano-4-(3,4-dichlorophenyl)-6-(oxan-2-yloxy)hexanoic acid
CID 22376625

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)butanenitrile?
The IUPAC name of 2-(3,4-dichlorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)butanenitrile (CID 15381165) is 2-(3,4-dichlorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)butanenitrile.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)butanenitrile?
The canonical SMILES for 2-(3,4-dichlorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)butanenitrile is N#CC(CO)(CCOC1CCCCO1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)butanenitrile?
The InChIKey is VFKPXZKFEQZQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2NO3/c17-13-5-4-12(9-14(13)18)16(10-19,11-20)6-8-22-15-3-1-2-7-21-15/h4-5,9,15,20H,1-3,6-8,11H2.
What are the key properties of 2-(3,4-dichlorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)butanenitrile?
2-(3,4-dichlorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)butanenitrile has a molecular weight of 344.24 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)butanenitrile is sourced from PubChem (CID 15381165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).