4-[1-(3,4-dichlorophenyl)ethylamino]benzene-1,2-dicarbonitrile

C16H11Cl2N3 — CID 107788207

IUPAC4-[1-(3,4-dichlorophenyl)ethylamino]benzene-1,2-dicarbonitrile
SMILESCC(Nc1ccc(C#N)c(C#N)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H11Cl2N3/c1-10(11-3-5-15(17)16(18)7-11)21-14-4-2-12(8-19)13(6-14)9-20/h2-7,10,21H,1H3
InChIKeyCSOIRCWSZSMJLC-UHFFFAOYSA-N
MW316.19 g/mol
LogP4.91
Rot. Bonds3

About 4-[1-(3,4-dichlorophenyl)ethylamino]benzene-1,2-dicarbonitrile

4-[1-(3,4-dichlorophenyl)ethylamino]benzene-1,2-dicarbonitrile (PubChem CID 107788207) has the molecular formula C16H11Cl2N3 and a molecular weight of 316.19 g/mol. Its IUPAC name is 4-[1-(3,4-dichlorophenyl)ethylamino]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[1-(3,4-dichlorophenyl)ethylamino]benzene-1,2-dicarbonitrile
PubChem CID107788207
Molecular FormulaC16H11Cl2N3
Molecular Weight316.19 g/mol
Exact Mass315.03
IUPAC Name4-[1-(3,4-dichlorophenyl)ethylamino]benzene-1,2-dicarbonitrile
SMILESCC(Nc1ccc(C#N)c(C#N)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H11Cl2N3/c1-10(11-3-5-15(17)16(18)7-11)21-14-4-2-12(8-19)13(6-14)9-20/h2-7,10,21H,1H3
InChIKeyCSOIRCWSZSMJLC-UHFFFAOYSA-N
XLogP4.91
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[1-(3,4-dichlorophenyl)ethylamino]benzene-1,2-dicarbonitrile 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

3-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
CID 43106768
2-chloro-5-[1-(3-cyanophenyl)ethylamino]benzonitrile
CID 43781788
4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzonitrile
CID 43348025
5-[1-(4-chlorophenyl)ethylamino]-2-fluorobenzonitrile
CID 62318191
3-chloro-N-[1-(3,4-dichlorophenyl)ethyl]-4-methoxyaniline
CID 43101909
2-chloro-5-[1-(4-fluoro-3-methoxyphenyl)ethylamino]benzonitrile
CID 83060054
3-chloro-4-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
CID 107807205
2-chloro-4-[1-(2,3-dihydro-1H-inden-5-yl)ethylamino]benzonitrile
CID 43347921
2-chloro-5-[1-(3-methoxyphenyl)ethylamino]benzonitrile
CID 43686946
3,4-dichloro-N-[1-(4-chlorophenyl)ethyl]aniline
CID 43096908
2-[4-[1-(3,4-dichlorophenyl)ethylamino]phenoxy]acetonitrile
CID 43104190
3,4-dichloro-N-[1-(4-chloro-3-fluorophenyl)ethyl]aniline
CID 83069760

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dichlorophenyl)ethylamino]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[1-(3,4-dichlorophenyl)ethylamino]benzene-1,2-dicarbonitrile (CID 107788207) is 4-[1-(3,4-dichlorophenyl)ethylamino]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[1-(3,4-dichlorophenyl)ethylamino]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[1-(3,4-dichlorophenyl)ethylamino]benzene-1,2-dicarbonitrile is CC(Nc1ccc(C#N)c(C#N)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[1-(3,4-dichlorophenyl)ethylamino]benzene-1,2-dicarbonitrile?
The InChIKey is CSOIRCWSZSMJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3/c1-10(11-3-5-15(17)16(18)7-11)21-14-4-2-12(8-19)13(6-14)9-20/h2-7,10,21H,1H3.
What are the key properties of 4-[1-(3,4-dichlorophenyl)ethylamino]benzene-1,2-dicarbonitrile?
4-[1-(3,4-dichlorophenyl)ethylamino]benzene-1,2-dicarbonitrile has a molecular weight of 316.19 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dichlorophenyl)ethylamino]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107788207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).