2-(4-chlorophenyl)-4-(dimethylamino)butanenitrile

C12H15ClN2 — CID 10242677

IUPAC2-(4-chlorophenyl)-4-(dimethylamino)butanenitrile
SMILESCN(C)CCC(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2/c1-15(2)8-7-11(9-14)10-3-5-12(13)6-4-10/h3-6,11H,7-8H2,1-2H3
InChIKeyIWVFHDSZVODKIB-UHFFFAOYSA-N
MW222.72 g/mol
LogP2.90
Rot. Bonds4

About 2-(4-chlorophenyl)-4-(dimethylamino)butanenitrile

2-(4-chlorophenyl)-4-(dimethylamino)butanenitrile (PubChem CID 10242677) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(dimethylamino)butanenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(dimethylamino)butanenitrile
PubChem CID10242677
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name2-(4-chlorophenyl)-4-(dimethylamino)butanenitrile
SMILESCN(C)CCC(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2/c1-15(2)8-7-11(9-14)10-3-5-12(13)6-4-10/h3-6,11H,7-8H2,1-2H3
InChIKeyIWVFHDSZVODKIB-UHFFFAOYSA-N
XLogP2.90
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(dimethylamino)butanenitrile?
The IUPAC name of 2-(4-chlorophenyl)-4-(dimethylamino)butanenitrile (CID 10242677) is 2-(4-chlorophenyl)-4-(dimethylamino)butanenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(dimethylamino)butanenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-4-(dimethylamino)butanenitrile is CN(C)CCC(C#N)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-(dimethylamino)butanenitrile?
The InChIKey is IWVFHDSZVODKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2/c1-15(2)8-7-11(9-14)10-3-5-12(13)6-4-10/h3-6,11H,7-8H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-4-(dimethylamino)butanenitrile?
2-(4-chlorophenyl)-4-(dimethylamino)butanenitrile has a molecular weight of 222.72 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(dimethylamino)butanenitrile is sourced from PubChem (CID 10242677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).