3-(4-bromophenyl)-2-(dimethylamino)-2-methylpropanenitrile

C12H15BrN2 — CID 82092150

IUPAC3-(4-bromophenyl)-2-(dimethylamino)-2-methylpropanenitrile
SMILESCN(C)C(C)(C#N)Cc1ccc(Br)cc1
InChIInChI=1S/C12H15BrN2/c1-12(9-14,15(2)3)8-10-4-6-11(13)7-5-10/h4-7H,8H2,1-3H3
InChIKeyPFIRSFLZJSESHX-UHFFFAOYSA-N
MW267.17 g/mol
LogP2.84
Rot. Bonds3

About 3-(4-bromophenyl)-2-(dimethylamino)-2-methylpropanenitrile

3-(4-bromophenyl)-2-(dimethylamino)-2-methylpropanenitrile (PubChem CID 82092150) has the molecular formula C12H15BrN2 and a molecular weight of 267.17 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-(dimethylamino)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-(dimethylamino)-2-methylpropanenitrile
PubChem CID82092150
Molecular FormulaC12H15BrN2
Molecular Weight267.17 g/mol
Exact Mass266.04
IUPAC Name3-(4-bromophenyl)-2-(dimethylamino)-2-methylpropanenitrile
SMILESCN(C)C(C)(C#N)Cc1ccc(Br)cc1
InChIInChI=1S/C12H15BrN2/c1-12(9-14,15(2)3)8-10-4-6-11(13)7-5-10/h4-7H,8H2,1-3H3
InChIKeyPFIRSFLZJSESHX-UHFFFAOYSA-N
XLogP2.84
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.17
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-(dimethylamino)-2-methylpropanenitrile?
The IUPAC name of 3-(4-bromophenyl)-2-(dimethylamino)-2-methylpropanenitrile (CID 82092150) is 3-(4-bromophenyl)-2-(dimethylamino)-2-methylpropanenitrile.
What is the SMILES notation for 3-(4-bromophenyl)-2-(dimethylamino)-2-methylpropanenitrile?
The canonical SMILES for 3-(4-bromophenyl)-2-(dimethylamino)-2-methylpropanenitrile is CN(C)C(C)(C#N)Cc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-(dimethylamino)-2-methylpropanenitrile?
The InChIKey is PFIRSFLZJSESHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2/c1-12(9-14,15(2)3)8-10-4-6-11(13)7-5-10/h4-7H,8H2,1-3H3.
What are the key properties of 3-(4-bromophenyl)-2-(dimethylamino)-2-methylpropanenitrile?
3-(4-bromophenyl)-2-(dimethylamino)-2-methylpropanenitrile has a molecular weight of 267.17 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-(dimethylamino)-2-methylpropanenitrile is sourced from PubChem (CID 82092150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).