4-amino-3-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile

C15H13Cl2N3 — CID 104711386

IUPAC4-amino-3-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile
SMILESN#Cc1ccc(N)c(NCCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C15H13Cl2N3/c16-12-3-2-11(13(17)8-12)5-6-20-15-7-10(9-18)1-4-14(15)19/h1-4,7-8,20H,5-6,19H2
InChIKeyXROZBFJTZWOXGA-UHFFFAOYSA-N
MW306.20 g/mol
LogP4.10
Rot. Bonds4

About 4-amino-3-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile

4-amino-3-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile (PubChem CID 104711386) has the molecular formula C15H13Cl2N3 and a molecular weight of 306.20 g/mol. Its IUPAC name is 4-amino-3-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile
PubChem CID104711386
Molecular FormulaC15H13Cl2N3
Molecular Weight306.20 g/mol
Exact Mass305.05
IUPAC Name4-amino-3-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile
SMILESN#Cc1ccc(N)c(NCCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C15H13Cl2N3/c16-12-3-2-11(13(17)8-12)5-6-20-15-7-10(9-18)1-4-14(15)19/h1-4,7-8,20H,5-6,19H2
InChIKeyXROZBFJTZWOXGA-UHFFFAOYSA-N
XLogP4.10
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile
CID 63511428
3-(2-amino-5-chloroanilino)-4-chlorobenzonitrile
CID 113315838
4-amino-3-[2-(4-hydroxyphenyl)ethylamino]benzonitrile
CID 104711613
4-bromo-1-N-[2-(2,4-dichlorophenyl)ethyl]benzene-1,2-diamine
CID 28903733
1-N-[2-(2,4-dichlorophenyl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63598163
4-[2-(2,4-dichlorophenyl)ethylamino]-2,6-dimethylpyridine-3-carbonitrile
CID 81061197
3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile
CID 102663740
3-bromo-4-[(2,4-dichlorophenyl)methylamino]benzonitrile
CID 43722738
4-[2-(2,4-dichlorophenyl)ethylamino]-2-fluorobenzonitrile
CID 115367084
4-amino-3-[(2,5-difluorophenyl)methylamino]benzonitrile
CID 104711979
4-amino-3-(3-hydroxybutylamino)benzonitrile
CID 104712041
2-(2-amino-5-cyanoanilino)ethylurea
CID 104712227

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile?
The IUPAC name of 4-amino-3-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile (CID 104711386) is 4-amino-3-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile.
What is the SMILES notation for 4-amino-3-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile?
The canonical SMILES for 4-amino-3-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile is N#Cc1ccc(N)c(NCCc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 4-amino-3-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile?
The InChIKey is XROZBFJTZWOXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3/c16-12-3-2-11(13(17)8-12)5-6-20-15-7-10(9-18)1-4-14(15)19/h1-4,7-8,20H,5-6,19H2.
What are the key properties of 4-amino-3-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile?
4-amino-3-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile has a molecular weight of 306.20 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile is sourced from PubChem (CID 104711386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).