3-(4-bromo-3,5-dimethylanilino)-2-methylpropanenitrile

C12H15BrN2 — CID 107573585

IUPAC3-(4-bromo-3,5-dimethylanilino)-2-methylpropanenitrile
SMILESCc1cc(NCC(C)C#N)cc(C)c1Br
InChIInChI=1S/C12H15BrN2/c1-8(6-14)7-15-11-4-9(2)12(13)10(3)5-11/h4-5,8,15H,7H2,1-3H3
InChIKeyAMWGMYGSERLFTR-UHFFFAOYSA-N
MW267.17 g/mol
LogP3.64
Rot. Bonds3

About 3-(4-bromo-3,5-dimethylanilino)-2-methylpropanenitrile

3-(4-bromo-3,5-dimethylanilino)-2-methylpropanenitrile (PubChem CID 107573585) has the molecular formula C12H15BrN2 and a molecular weight of 267.17 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylanilino)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylanilino)-2-methylpropanenitrile
PubChem CID107573585
Molecular FormulaC12H15BrN2
Molecular Weight267.17 g/mol
Exact Mass266.04
IUPAC Name3-(4-bromo-3,5-dimethylanilino)-2-methylpropanenitrile
SMILESCc1cc(NCC(C)C#N)cc(C)c1Br
InChIInChI=1S/C12H15BrN2/c1-8(6-14)7-15-11-4-9(2)12(13)10(3)5-11/h4-5,8,15H,7H2,1-3H3
InChIKeyAMWGMYGSERLFTR-UHFFFAOYSA-N
XLogP3.64
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.17
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylanilino)-2-methylpropanenitrile?
The IUPAC name of 3-(4-bromo-3,5-dimethylanilino)-2-methylpropanenitrile (CID 107573585) is 3-(4-bromo-3,5-dimethylanilino)-2-methylpropanenitrile.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylanilino)-2-methylpropanenitrile?
The canonical SMILES for 3-(4-bromo-3,5-dimethylanilino)-2-methylpropanenitrile is Cc1cc(NCC(C)C#N)cc(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylanilino)-2-methylpropanenitrile?
The InChIKey is AMWGMYGSERLFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2/c1-8(6-14)7-15-11-4-9(2)12(13)10(3)5-11/h4-5,8,15H,7H2,1-3H3.
What are the key properties of 3-(4-bromo-3,5-dimethylanilino)-2-methylpropanenitrile?
3-(4-bromo-3,5-dimethylanilino)-2-methylpropanenitrile has a molecular weight of 267.17 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylanilino)-2-methylpropanenitrile is sourced from PubChem (CID 107573585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).