5-amino-2-[1-(2-chlorophenyl)ethyl-methylamino]benzonitrile

C16H16ClN3 — CID 62978272

IUPAC5-amino-2-[1-(2-chlorophenyl)ethyl-methylamino]benzonitrile
SMILESCC(c1ccccc1Cl)N(C)c1ccc(N)cc1C#N
InChIInChI=1S/C16H16ClN3/c1-11(14-5-3-4-6-15(14)17)20(2)16-8-7-13(19)9-12(16)10-18/h3-9,11H,19H2,1-2H3
InChIKeyIEWDYPIXXVLOGB-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.99
Rot. Bonds3

About 5-amino-2-[1-(2-chlorophenyl)ethyl-methylamino]benzonitrile

5-amino-2-[1-(2-chlorophenyl)ethyl-methylamino]benzonitrile (PubChem CID 62978272) has the molecular formula C16H16ClN3 and a molecular weight of 285.78 g/mol. Its IUPAC name is 5-amino-2-[1-(2-chlorophenyl)ethyl-methylamino]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[1-(2-chlorophenyl)ethyl-methylamino]benzonitrile
PubChem CID62978272
Molecular FormulaC16H16ClN3
Molecular Weight285.78 g/mol
Exact Mass285.10
IUPAC Name5-amino-2-[1-(2-chlorophenyl)ethyl-methylamino]benzonitrile
SMILESCC(c1ccccc1Cl)N(C)c1ccc(N)cc1C#N
InChIInChI=1S/C16H16ClN3/c1-11(14-5-3-4-6-15(14)17)20(2)16-8-7-13(19)9-12(16)10-18/h3-9,11H,19H2,1-2H3
InChIKeyIEWDYPIXXVLOGB-UHFFFAOYSA-N
XLogP3.99
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 53.99
H-Bond Donors ≤ 51
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 5-amino-2-[1-(2-chlorophenyl)ethyl-methylamino]benzonitrile?
The IUPAC name of 5-amino-2-[1-(2-chlorophenyl)ethyl-methylamino]benzonitrile (CID 62978272) is 5-amino-2-[1-(2-chlorophenyl)ethyl-methylamino]benzonitrile.
What is the SMILES notation for 5-amino-2-[1-(2-chlorophenyl)ethyl-methylamino]benzonitrile?
The canonical SMILES for 5-amino-2-[1-(2-chlorophenyl)ethyl-methylamino]benzonitrile is CC(c1ccccc1Cl)N(C)c1ccc(N)cc1C#N.
What is the InChIKey of 5-amino-2-[1-(2-chlorophenyl)ethyl-methylamino]benzonitrile?
The InChIKey is IEWDYPIXXVLOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3/c1-11(14-5-3-4-6-15(14)17)20(2)16-8-7-13(19)9-12(16)10-18/h3-9,11H,19H2,1-2H3.
What are the key properties of 5-amino-2-[1-(2-chlorophenyl)ethyl-methylamino]benzonitrile?
5-amino-2-[1-(2-chlorophenyl)ethyl-methylamino]benzonitrile has a molecular weight of 285.78 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[1-(2-chlorophenyl)ethyl-methylamino]benzonitrile is sourced from PubChem (CID 62978272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).