4-[[5-chloro-2-(dimethylamino)anilino]methyl]benzonitrile

C16H16ClN3 — CID 43231331

IUPAC4-[[5-chloro-2-(dimethylamino)anilino]methyl]benzonitrile
SMILESCN(C)c1ccc(Cl)cc1NCc1ccc(C#N)cc1
InChIInChI=1S/C16H16ClN3/c1-20(2)16-8-7-14(17)9-15(16)19-11-13-5-3-12(10-18)4-6-13/h3-9,19H,11H2,1-2H3
InChIKeyAQYACNHRXBPYMH-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.89
Rot. Bonds4

About 4-[[5-chloro-2-(dimethylamino)anilino]methyl]benzonitrile

4-[[5-chloro-2-(dimethylamino)anilino]methyl]benzonitrile (PubChem CID 43231331) has the molecular formula C16H16ClN3 and a molecular weight of 285.78 g/mol. Its IUPAC name is 4-[[5-chloro-2-(dimethylamino)anilino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-chloro-2-(dimethylamino)anilino]methyl]benzonitrile
PubChem CID43231331
Molecular FormulaC16H16ClN3
Molecular Weight285.78 g/mol
Exact Mass285.10
IUPAC Name4-[[5-chloro-2-(dimethylamino)anilino]methyl]benzonitrile
SMILESCN(C)c1ccc(Cl)cc1NCc1ccc(C#N)cc1
InChIInChI=1S/C16H16ClN3/c1-20(2)16-8-7-14(17)9-15(16)19-11-13-5-3-12(10-18)4-6-13/h3-9,19H,11H2,1-2H3
InChIKeyAQYACNHRXBPYMH-UHFFFAOYSA-N
XLogP3.89
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-2-(dimethylamino)anilino]methyl]benzonitrile?
The IUPAC name of 4-[[5-chloro-2-(dimethylamino)anilino]methyl]benzonitrile (CID 43231331) is 4-[[5-chloro-2-(dimethylamino)anilino]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-chloro-2-(dimethylamino)anilino]methyl]benzonitrile?
The canonical SMILES for 4-[[5-chloro-2-(dimethylamino)anilino]methyl]benzonitrile is CN(C)c1ccc(Cl)cc1NCc1ccc(C#N)cc1.
What is the InChIKey of 4-[[5-chloro-2-(dimethylamino)anilino]methyl]benzonitrile?
The InChIKey is AQYACNHRXBPYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3/c1-20(2)16-8-7-14(17)9-15(16)19-11-13-5-3-12(10-18)4-6-13/h3-9,19H,11H2,1-2H3.
What are the key properties of 4-[[5-chloro-2-(dimethylamino)anilino]methyl]benzonitrile?
4-[[5-chloro-2-(dimethylamino)anilino]methyl]benzonitrile has a molecular weight of 285.78 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-2-(dimethylamino)anilino]methyl]benzonitrile is sourced from PubChem (CID 43231331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).