3-amino-6-(2,4-dichlorophenyl)-2-(methylamino)benzonitrile

C14H11Cl2N3 — CID 59218654

IUPAC3-amino-6-(2,4-dichlorophenyl)-2-(methylamino)benzonitrile
SMILESCNc1c(N)ccc(-c2ccc(Cl)cc2Cl)c1C#N
InChIInChI=1S/C14H11Cl2N3/c1-19-14-11(7-17)9(4-5-13(14)18)10-3-2-8(15)6-12(10)16/h2-6,19H,18H2,1H3
InChIKeyJCTBCNVCGTZMCX-UHFFFAOYSA-N
MW292.17 g/mol
LogP4.16
Rot. Bonds2

About 3-amino-6-(2,4-dichlorophenyl)-2-(methylamino)benzonitrile

3-amino-6-(2,4-dichlorophenyl)-2-(methylamino)benzonitrile (PubChem CID 59218654) has the molecular formula C14H11Cl2N3 and a molecular weight of 292.17 g/mol. Its IUPAC name is 3-amino-6-(2,4-dichlorophenyl)-2-(methylamino)benzonitrile.

Molecular Properties

Compound Name3-amino-6-(2,4-dichlorophenyl)-2-(methylamino)benzonitrile
PubChem CID59218654
Molecular FormulaC14H11Cl2N3
Molecular Weight292.17 g/mol
Exact Mass291.03
IUPAC Name3-amino-6-(2,4-dichlorophenyl)-2-(methylamino)benzonitrile
SMILESCNc1c(N)ccc(-c2ccc(Cl)cc2Cl)c1C#N
InChIInChI=1S/C14H11Cl2N3/c1-19-14-11(7-17)9(4-5-13(14)18)10-3-2-8(15)6-12(10)16/h2-6,19H,18H2,1H3
InChIKeyJCTBCNVCGTZMCX-UHFFFAOYSA-N
XLogP4.16
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.17
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(2,4-dichlorophenyl)-2-(methylamino)benzonitrile?
The IUPAC name of 3-amino-6-(2,4-dichlorophenyl)-2-(methylamino)benzonitrile (CID 59218654) is 3-amino-6-(2,4-dichlorophenyl)-2-(methylamino)benzonitrile.
What is the SMILES notation for 3-amino-6-(2,4-dichlorophenyl)-2-(methylamino)benzonitrile?
The canonical SMILES for 3-amino-6-(2,4-dichlorophenyl)-2-(methylamino)benzonitrile is CNc1c(N)ccc(-c2ccc(Cl)cc2Cl)c1C#N.
What is the InChIKey of 3-amino-6-(2,4-dichlorophenyl)-2-(methylamino)benzonitrile?
The InChIKey is JCTBCNVCGTZMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3/c1-19-14-11(7-17)9(4-5-13(14)18)10-3-2-8(15)6-12(10)16/h2-6,19H,18H2,1H3.
What are the key properties of 3-amino-6-(2,4-dichlorophenyl)-2-(methylamino)benzonitrile?
3-amino-6-(2,4-dichlorophenyl)-2-(methylamino)benzonitrile has a molecular weight of 292.17 g/mol, XLogP of 4.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(2,4-dichlorophenyl)-2-(methylamino)benzonitrile is sourced from PubChem (CID 59218654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).