4-bromo-2-[(1-methoxy-2-methylpropan-2-yl)amino]benzonitrile

C12H15BrN2O — CID 114902199

IUPAC4-bromo-2-[(1-methoxy-2-methylpropan-2-yl)amino]benzonitrile
SMILESCOCC(C)(C)Nc1cc(Br)ccc1C#N
InChIInChI=1S/C12H15BrN2O/c1-12(2,8-16-3)15-11-6-10(13)5-4-9(11)7-14/h4-6,15H,8H2,1-3H3
InChIKeyFTESCKGZRPJTMQ-UHFFFAOYSA-N
MW283.17 g/mol
LogP3.16
Rot. Bonds4

About 4-bromo-2-[(1-methoxy-2-methylpropan-2-yl)amino]benzonitrile

4-bromo-2-[(1-methoxy-2-methylpropan-2-yl)amino]benzonitrile (PubChem CID 114902199) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 4-bromo-2-[(1-methoxy-2-methylpropan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(1-methoxy-2-methylpropan-2-yl)amino]benzonitrile
PubChem CID114902199
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name4-bromo-2-[(1-methoxy-2-methylpropan-2-yl)amino]benzonitrile
SMILESCOCC(C)(C)Nc1cc(Br)ccc1C#N
InChIInChI=1S/C12H15BrN2O/c1-12(2,8-16-3)15-11-6-10(13)5-4-9(11)7-14/h4-6,15H,8H2,1-3H3
InChIKeyFTESCKGZRPJTMQ-UHFFFAOYSA-N
XLogP3.16
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-(2,2-dimethylbutylamino)benzonitrile
CID 103461745
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4-bromo-2-(methylamino)benzonitrile
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N-(5-bromo-2-cyanophenyl)-2-(ethylamino)-2-methylpropanamide
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4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile
CID 24903115
4-bromo-2-(hydroxyamino)benzonitrile
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2-(2-aminoethylamino)-4-bromobenzonitrile;hydrochloride
CID 155894207
N-(5-bromo-2-cyanophenyl)-3-chloro-2,2-dimethylpropanamide
CID 107797781
4-bromo-2-(3-ethoxypropylamino)benzonitrile
CID 114901360
4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile
CID 114901721
4-bromo-2-[2-(2-methoxyphenoxy)ethylamino]benzonitrile
CID 107797900
3-(5-bromo-2-cyanoanilino)-N,2,2-trimethylpropanamide
CID 114167373

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1-methoxy-2-methylpropan-2-yl)amino]benzonitrile?
The IUPAC name of 4-bromo-2-[(1-methoxy-2-methylpropan-2-yl)amino]benzonitrile (CID 114902199) is 4-bromo-2-[(1-methoxy-2-methylpropan-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(1-methoxy-2-methylpropan-2-yl)amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[(1-methoxy-2-methylpropan-2-yl)amino]benzonitrile is COCC(C)(C)Nc1cc(Br)ccc1C#N.
What is the InChIKey of 4-bromo-2-[(1-methoxy-2-methylpropan-2-yl)amino]benzonitrile?
The InChIKey is FTESCKGZRPJTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-12(2,8-16-3)15-11-6-10(13)5-4-9(11)7-14/h4-6,15H,8H2,1-3H3.
What are the key properties of 4-bromo-2-[(1-methoxy-2-methylpropan-2-yl)amino]benzonitrile?
4-bromo-2-[(1-methoxy-2-methylpropan-2-yl)amino]benzonitrile has a molecular weight of 283.17 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1-methoxy-2-methylpropan-2-yl)amino]benzonitrile is sourced from PubChem (CID 114902199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).