3-(3,4-dichlorophenyl)-2-(dimethylamino)-2-methylpropanenitrile

C12H14Cl2N2 — CID 84751936

IUPAC3-(3,4-dichlorophenyl)-2-(dimethylamino)-2-methylpropanenitrile
SMILESCN(C)C(C)(C#N)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2N2/c1-12(8-15,16(2)3)7-9-4-5-10(13)11(14)6-9/h4-6H,7H2,1-3H3
InChIKeyLIUGYXQZNNVIRJ-UHFFFAOYSA-N
MW257.16 g/mol
LogP3.38
Rot. Bonds3

About 3-(3,4-dichlorophenyl)-2-(dimethylamino)-2-methylpropanenitrile

3-(3,4-dichlorophenyl)-2-(dimethylamino)-2-methylpropanenitrile (PubChem CID 84751936) has the molecular formula C12H14Cl2N2 and a molecular weight of 257.16 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-2-(dimethylamino)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-2-(dimethylamino)-2-methylpropanenitrile
PubChem CID84751936
Molecular FormulaC12H14Cl2N2
Molecular Weight257.16 g/mol
Exact Mass256.05
IUPAC Name3-(3,4-dichlorophenyl)-2-(dimethylamino)-2-methylpropanenitrile
SMILESCN(C)C(C)(C#N)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2N2/c1-12(8-15,16(2)3)7-9-4-5-10(13)11(14)6-9/h4-6H,7H2,1-3H3
InChIKeyLIUGYXQZNNVIRJ-UHFFFAOYSA-N
XLogP3.38
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-2-(dimethylamino)-2-methylpropanenitrile?
The IUPAC name of 3-(3,4-dichlorophenyl)-2-(dimethylamino)-2-methylpropanenitrile (CID 84751936) is 3-(3,4-dichlorophenyl)-2-(dimethylamino)-2-methylpropanenitrile.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-2-(dimethylamino)-2-methylpropanenitrile?
The canonical SMILES for 3-(3,4-dichlorophenyl)-2-(dimethylamino)-2-methylpropanenitrile is CN(C)C(C)(C#N)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-2-(dimethylamino)-2-methylpropanenitrile?
The InChIKey is LIUGYXQZNNVIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2/c1-12(8-15,16(2)3)7-9-4-5-10(13)11(14)6-9/h4-6H,7H2,1-3H3.
What are the key properties of 3-(3,4-dichlorophenyl)-2-(dimethylamino)-2-methylpropanenitrile?
3-(3,4-dichlorophenyl)-2-(dimethylamino)-2-methylpropanenitrile has a molecular weight of 257.16 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-2-(dimethylamino)-2-methylpropanenitrile is sourced from PubChem (CID 84751936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).