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

C12H15BrN2 — CID 82122945

IUPAC3-(4-bromo-N,3-dimethylanilino)-2-methylpropanenitrile
SMILESCc1cc(N(C)CC(C)C#N)ccc1Br
InChIInChI=1S/C12H15BrN2/c1-9(7-14)8-15(3)11-4-5-12(13)10(2)6-11/h4-6,9H,8H2,1-3H3
InChIKeyHGNFONNKXLYANG-UHFFFAOYSA-N
MW267.17 g/mol
LogP3.35
Rot. Bonds3

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

3-(4-bromo-N,3-dimethylanilino)-2-methylpropanenitrile (PubChem CID 82122945) has the molecular formula C12H15BrN2 and a molecular weight of 267.17 g/mol. Its IUPAC name is 3-(4-bromo-N,3-dimethylanilino)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(4-bromo-N,3-dimethylanilino)-2-methylpropanenitrile
PubChem CID82122945
Molecular FormulaC12H15BrN2
Molecular Weight267.17 g/mol
Exact Mass266.04
IUPAC Name3-(4-bromo-N,3-dimethylanilino)-2-methylpropanenitrile
SMILESCc1cc(N(C)CC(C)C#N)ccc1Br
InChIInChI=1S/C12H15BrN2/c1-9(7-14)8-15(3)11-4-5-12(13)10(2)6-11/h4-6,9H,8H2,1-3H3
InChIKeyHGNFONNKXLYANG-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(chloromethyl)-N,3-dimethylanilino]-2-methylpropanenitrile
CID 62130145
3-(3-amino-N,4-dimethylanilino)-2-methylpropanenitrile
CID 62912327
3-[4-(dimethylamino)-N-methylanilino]-2-methylpropanenitrile
CID 82113965
3-(3,4-dichloro-N-methylanilino)-2-methylpropanenitrile
CID 82117804
3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]-2-methylpropanenitrile
CID 115898860
2-chloro-4-[2-cyanopropyl(methyl)amino]benzonitrile
CID 62944337
3-[3-hydroxy-4-(1-hydroxyethyl)-N-methylanilino]-2-methylpropanenitrile
CID 79603502
4-bromo-N-(2-chloroethyl)-N,3-dimethylaniline
CID 82122021
2-(4-bromo-N,3-dimethylanilino)ethanol
CID 82117999
5-[2-cyanopropyl(methyl)amino]pyridine-2-carbonitrile
CID 115487373
3-bromo-N-(2-cyanopropyl)-N,4-dimethylbenzamide
CID 79467465
3-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropanenitrile
CID 78940534

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-N,3-dimethylanilino)-2-methylpropanenitrile?
The IUPAC name of 3-(4-bromo-N,3-dimethylanilino)-2-methylpropanenitrile (CID 82122945) is 3-(4-bromo-N,3-dimethylanilino)-2-methylpropanenitrile.
What is the SMILES notation for 3-(4-bromo-N,3-dimethylanilino)-2-methylpropanenitrile?
The canonical SMILES for 3-(4-bromo-N,3-dimethylanilino)-2-methylpropanenitrile is Cc1cc(N(C)CC(C)C#N)ccc1Br.
What is the InChIKey of 3-(4-bromo-N,3-dimethylanilino)-2-methylpropanenitrile?
The InChIKey is HGNFONNKXLYANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2/c1-9(7-14)8-15(3)11-4-5-12(13)10(2)6-11/h4-6,9H,8H2,1-3H3.
What are the key properties of 3-(4-bromo-N,3-dimethylanilino)-2-methylpropanenitrile?
3-(4-bromo-N,3-dimethylanilino)-2-methylpropanenitrile has a molecular weight of 267.17 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-N,3-dimethylanilino)-2-methylpropanenitrile is sourced from PubChem (CID 82122945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).