2-(5-bromo-2-methoxyanilino)-2-methylpropanenitrile

C11H13BrN2O — CID 115128977

IUPAC2-(5-bromo-2-methoxyanilino)-2-methylpropanenitrile
SMILESCOc1ccc(Br)cc1NC(C)(C)C#N
InChIInChI=1S/C11H13BrN2O/c1-11(2,7-13)14-9-6-8(12)4-5-10(9)15-3/h4-6,14H,1-3H3
InChIKeyXJFORINIGDQRLO-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.17
Rot. Bonds3

About 2-(5-bromo-2-methoxyanilino)-2-methylpropanenitrile

2-(5-bromo-2-methoxyanilino)-2-methylpropanenitrile (PubChem CID 115128977) has the molecular formula C11H13BrN2O and a molecular weight of 269.14 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxyanilino)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(5-bromo-2-methoxyanilino)-2-methylpropanenitrile
PubChem CID115128977
Molecular FormulaC11H13BrN2O
Molecular Weight269.14 g/mol
Exact Mass268.02
IUPAC Name2-(5-bromo-2-methoxyanilino)-2-methylpropanenitrile
SMILESCOc1ccc(Br)cc1NC(C)(C)C#N
InChIInChI=1S/C11H13BrN2O/c1-11(2,7-13)14-9-6-8(12)4-5-10(9)15-3/h4-6,14H,1-3H3
InChIKeyXJFORINIGDQRLO-UHFFFAOYSA-N
XLogP3.17
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-fluoro-2-methoxyanilino)-2-methylpropanenitrile
CID 115128962
2-(2,4-dimethoxyanilino)-2-methylpropanenitrile
CID 82127644
N'-(5-bromo-2-methoxyphenyl)-N-methylmethanediamine
CID 115226503
5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile
CID 65341007
5-bromo-N-(2-cyano-2-methylpropyl)-2-methoxybenzenesulfonamide
CID 113372044
N-(5-bromo-2-methoxyphenyl)-2-cyanobenzenesulfonamide
CID 61061898
3-amino-3-(5-bromo-2-methoxyphenyl)-2,2-dimethylpropanenitrile
CID 116940373
5-bromo-2-methoxy-N-(3,3,3-trifluoropropyl)aniline
CID 64554999
N-(5-bromo-2-methoxyphenyl)-2-fluorobenzenesulfonamide
CID 47310958
2-methyl-2-(3,4,5-trimethoxyanilino)propanenitrile
CID 94690084
N-(5-bromo-2-methoxyphenyl)-2-fluoro-2-methylpropanamide
CID 143251250
5-bromo-N-(2,2-dimethoxyethyl)-2-methoxyaniline
CID 63697779

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxyanilino)-2-methylpropanenitrile?
The IUPAC name of 2-(5-bromo-2-methoxyanilino)-2-methylpropanenitrile (CID 115128977) is 2-(5-bromo-2-methoxyanilino)-2-methylpropanenitrile.
What is the SMILES notation for 2-(5-bromo-2-methoxyanilino)-2-methylpropanenitrile?
The canonical SMILES for 2-(5-bromo-2-methoxyanilino)-2-methylpropanenitrile is COc1ccc(Br)cc1NC(C)(C)C#N.
What is the InChIKey of 2-(5-bromo-2-methoxyanilino)-2-methylpropanenitrile?
The InChIKey is XJFORINIGDQRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O/c1-11(2,7-13)14-9-6-8(12)4-5-10(9)15-3/h4-6,14H,1-3H3.
What are the key properties of 2-(5-bromo-2-methoxyanilino)-2-methylpropanenitrile?
2-(5-bromo-2-methoxyanilino)-2-methylpropanenitrile has a molecular weight of 269.14 g/mol, XLogP of 3.17, 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-methoxyanilino)-2-methylpropanenitrile is sourced from PubChem (CID 115128977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).