2-(3,4-dichlorophenyl)-4-(dimethylamino)butanenitrile

C12H14Cl2N2 — CID 82089128

IUPAC2-(3,4-dichlorophenyl)-4-(dimethylamino)butanenitrile
SMILESCN(C)CCC(C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2N2/c1-16(2)6-5-10(8-15)9-3-4-11(13)12(14)7-9/h3-4,7,10H,5-6H2,1-2H3
InChIKeyLQDYOLVDBQGEKB-UHFFFAOYSA-N
MW257.16 g/mol
LogP3.55
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-4-(dimethylamino)butanenitrile

2-(3,4-dichlorophenyl)-4-(dimethylamino)butanenitrile (PubChem CID 82089128) has the molecular formula C12H14Cl2N2 and a molecular weight of 257.16 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-4-(dimethylamino)butanenitrile.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-4-(dimethylamino)butanenitrile
PubChem CID82089128
Molecular FormulaC12H14Cl2N2
Molecular Weight257.16 g/mol
Exact Mass256.05
IUPAC Name2-(3,4-dichlorophenyl)-4-(dimethylamino)butanenitrile
SMILESCN(C)CCC(C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2N2/c1-16(2)6-5-10(8-15)9-3-4-11(13)12(14)7-9/h3-4,7,10H,5-6H2,1-2H3
InChIKeyLQDYOLVDBQGEKB-UHFFFAOYSA-N
XLogP3.55
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(3,4-dichlorophenyl)-4-(dimethylamino)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

4-(dimethylamino)-2-(4-fluorophenyl)butanenitrile
CID 82077294
3-(3,4-dichlorophenyl)-3-hydrazinyl-N,N-dimethylpropan-1-amine
CID 105259260
2-(3,4-dichlorophenyl)-4-phenylbutanenitrile
CID 82137373
4-(dimethylamino)-2-(3-ethyl-4-methoxyphenyl)butanenitrile
CID 112508618
3-(3,4-dichlorophenyl)-N,N-dimethyl-3-(triazol-2-yl)propan-1-amine
CID 44540616
4-(azepan-1-yl)-2-(3,4-dichlorophenyl)butanenitrile
CID 19909380
2-[butyl(methyl)amino]-2-(3,4-dichlorophenyl)acetonitrile
CID 84757704
3-(3,4-dichlorophenyl)-N,N-dimethyl-3-morpholin-4-ylpropan-1-amine
CID 54767240
2-(3,4-dichlorophenyl)-3-(1,3-dioxol-2-yl)propanenitrile
CID 141005164
(2S)-2-amino-2-(3,4-dichlorophenyl)acetonitrile
CID 30082279
(2R)-2-amino-2-(3,4-dichlorophenyl)acetonitrile
CID 30082276
(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)acetonitrile
CID 28899008

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-4-(dimethylamino)butanenitrile?
The IUPAC name of 2-(3,4-dichlorophenyl)-4-(dimethylamino)butanenitrile (CID 82089128) is 2-(3,4-dichlorophenyl)-4-(dimethylamino)butanenitrile.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-4-(dimethylamino)butanenitrile?
The canonical SMILES for 2-(3,4-dichlorophenyl)-4-(dimethylamino)butanenitrile is CN(C)CCC(C#N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-4-(dimethylamino)butanenitrile?
The InChIKey is LQDYOLVDBQGEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2/c1-16(2)6-5-10(8-15)9-3-4-11(13)12(14)7-9/h3-4,7,10H,5-6H2,1-2H3.
What are the key properties of 2-(3,4-dichlorophenyl)-4-(dimethylamino)butanenitrile?
2-(3,4-dichlorophenyl)-4-(dimethylamino)butanenitrile has a molecular weight of 257.16 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-4-(dimethylamino)butanenitrile is sourced from PubChem (CID 82089128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).