2-(5-bromo-2-methoxy-3,4,6-trimethylanilino)propanenitrile

C13H17BrN2O — CID 115129934

IUPAC2-(5-bromo-2-methoxy-3,4,6-trimethylanilino)propanenitrile
SMILESCOc1c(C)c(C)c(Br)c(C)c1NC(C)C#N
InChIInChI=1S/C13H17BrN2O/c1-7(6-15)16-12-10(4)11(14)8(2)9(3)13(12)17-5/h7,16H,1-5H3
InChIKeyATPPOFBIQLUVJW-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.71
Rot. Bonds3

About 2-(5-bromo-2-methoxy-3,4,6-trimethylanilino)propanenitrile

2-(5-bromo-2-methoxy-3,4,6-trimethylanilino)propanenitrile (PubChem CID 115129934) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxy-3,4,6-trimethylanilino)propanenitrile.

Molecular Properties

Compound Name2-(5-bromo-2-methoxy-3,4,6-trimethylanilino)propanenitrile
PubChem CID115129934
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name2-(5-bromo-2-methoxy-3,4,6-trimethylanilino)propanenitrile
SMILESCOc1c(C)c(C)c(Br)c(C)c1NC(C)C#N
InChIInChI=1S/C13H17BrN2O/c1-7(6-15)16-12-10(4)11(14)8(2)9(3)13(12)17-5/h7,16H,1-5H3
InChIKeyATPPOFBIQLUVJW-UHFFFAOYSA-N
XLogP3.71
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)ethylamino]propanenitrile
CID 115130465
5-bromo-N-(chloromethyl)-2-methoxy-3,4,6-trimethylaniline
CID 115262775
2-[(5-bromo-2-methoxy-3,4,6-trimethylanilino)methyl]butan-1-ol
CID 115250590
2-(5-bromo-2-methoxy-3,4,6-trimethylanilino)ethanol
CID 115216070
N-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)carbamoyl chloride
CID 115194439
3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3-(dimethylamino)propanenitrile
CID 116910004
N'-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)oxamide
CID 115191621
5-bromo-N-(3-chloropropyl)-2-methoxy-3,4,6-trimethylaniline
CID 115215467
4-amino-4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butanenitrile
CID 116940096
5-bromo-2-methoxy-N,3,4,6-tetramethylbenzamide
CID 116827649
2-(2-methoxy-4,5-dimethylanilino)propanenitrile
CID 115129852
5-(5-bromo-2-methoxy-3,4,6-trimethylanilino)pentan-2-one
CID 115236291

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxy-3,4,6-trimethylanilino)propanenitrile?
The IUPAC name of 2-(5-bromo-2-methoxy-3,4,6-trimethylanilino)propanenitrile (CID 115129934) is 2-(5-bromo-2-methoxy-3,4,6-trimethylanilino)propanenitrile.
What is the SMILES notation for 2-(5-bromo-2-methoxy-3,4,6-trimethylanilino)propanenitrile?
The canonical SMILES for 2-(5-bromo-2-methoxy-3,4,6-trimethylanilino)propanenitrile is COc1c(C)c(C)c(Br)c(C)c1NC(C)C#N.
What is the InChIKey of 2-(5-bromo-2-methoxy-3,4,6-trimethylanilino)propanenitrile?
The InChIKey is ATPPOFBIQLUVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-7(6-15)16-12-10(4)11(14)8(2)9(3)13(12)17-5/h7,16H,1-5H3.
What are the key properties of 2-(5-bromo-2-methoxy-3,4,6-trimethylanilino)propanenitrile?
2-(5-bromo-2-methoxy-3,4,6-trimethylanilino)propanenitrile has a molecular weight of 297.20 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxy-3,4,6-trimethylanilino)propanenitrile is sourced from PubChem (CID 115129934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).