5-chloro-2-[[4-(dimethylamino)phenyl]methylamino]benzonitrile

C16H16ClN3 — CID 133302013

IUPAC5-chloro-2-[[4-(dimethylamino)phenyl]methylamino]benzonitrile
SMILESCN(C)c1ccc(CNc2ccc(Cl)cc2C#N)cc1
InChIInChI=1S/C16H16ClN3/c1-20(2)15-6-3-12(4-7-15)11-19-16-8-5-14(17)9-13(16)10-18/h3-9,19H,11H2,1-2H3
InChIKeyVRSCWKCALZDIDH-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.89
Rot. Bonds4

About 5-chloro-2-[[4-(dimethylamino)phenyl]methylamino]benzonitrile

5-chloro-2-[[4-(dimethylamino)phenyl]methylamino]benzonitrile (PubChem CID 133302013) has the molecular formula C16H16ClN3 and a molecular weight of 285.78 g/mol. Its IUPAC name is 5-chloro-2-[[4-(dimethylamino)phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[[4-(dimethylamino)phenyl]methylamino]benzonitrile
PubChem CID133302013
Molecular FormulaC16H16ClN3
Molecular Weight285.78 g/mol
Exact Mass285.10
IUPAC Name5-chloro-2-[[4-(dimethylamino)phenyl]methylamino]benzonitrile
SMILESCN(C)c1ccc(CNc2ccc(Cl)cc2C#N)cc1
InChIInChI=1S/C16H16ClN3/c1-20(2)15-6-3-12(4-7-15)11-19-16-8-5-14(17)9-13(16)10-18/h3-9,19H,11H2,1-2H3
InChIKeyVRSCWKCALZDIDH-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-2-methylaniline
CID 5209751
4-[(4-chloro-2-cyanoanilino)methyl]-N-methylbenzamide
CID 133285780
5-chloro-2-[(6-methyl-3-pyridinyl)methylamino]benzonitrile
CID 62995378
4-[[5-chloro-2-(dimethylamino)anilino]methyl]benzonitrile
CID 43231331
5-chloro-2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile
CID 133285832
2-(4-chloro-2-cyanoanilino)-N,N-dimethylacetamide
CID 62492640
5-chloro-2-[2-(methylamino)ethylamino]benzonitrile
CID 62658191
5-chloro-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]benzonitrile
CID 133285979
N-[3-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetamide
CID 133285849
2-(benzylamino)-4-chlorobenzonitrile
CID 43681577
5-chloro-2-[3-(N-methylanilino)propylamino]benzonitrile
CID 63510883
5-chloro-2-(2-hydroxypropylamino)benzonitrile
CID 62493477

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[4-(dimethylamino)phenyl]methylamino]benzonitrile?
The IUPAC name of 5-chloro-2-[[4-(dimethylamino)phenyl]methylamino]benzonitrile (CID 133302013) is 5-chloro-2-[[4-(dimethylamino)phenyl]methylamino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[[4-(dimethylamino)phenyl]methylamino]benzonitrile?
The canonical SMILES for 5-chloro-2-[[4-(dimethylamino)phenyl]methylamino]benzonitrile is CN(C)c1ccc(CNc2ccc(Cl)cc2C#N)cc1.
What is the InChIKey of 5-chloro-2-[[4-(dimethylamino)phenyl]methylamino]benzonitrile?
The InChIKey is VRSCWKCALZDIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3/c1-20(2)15-6-3-12(4-7-15)11-19-16-8-5-14(17)9-13(16)10-18/h3-9,19H,11H2,1-2H3.
What are the key properties of 5-chloro-2-[[4-(dimethylamino)phenyl]methylamino]benzonitrile?
5-chloro-2-[[4-(dimethylamino)phenyl]methylamino]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 5-chloro-2-[[4-(dimethylamino)phenyl]methylamino]benzonitrile is sourced from PubChem (CID 133302013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).