3-[(3,4-dibromophenyl)methylamino]-2,2-dimethylpropanenitrile

C12H14Br2N2 — CID 104587331

IUPAC3-[(3,4-dibromophenyl)methylamino]-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)CNCc1ccc(Br)c(Br)c1
InChIInChI=1S/C12H14Br2N2/c1-12(2,7-15)8-16-6-9-3-4-10(13)11(14)5-9/h3-5,16H,6,8H2,1-2H3
InChIKeyCESVHTNMLKZOSR-UHFFFAOYSA-N
MW346.07 g/mol
LogP3.85
Rot. Bonds4

About 3-[(3,4-dibromophenyl)methylamino]-2,2-dimethylpropanenitrile

3-[(3,4-dibromophenyl)methylamino]-2,2-dimethylpropanenitrile (PubChem CID 104587331) has the molecular formula C12H14Br2N2 and a molecular weight of 346.07 g/mol. Its IUPAC name is 3-[(3,4-dibromophenyl)methylamino]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[(3,4-dibromophenyl)methylamino]-2,2-dimethylpropanenitrile
PubChem CID104587331
Molecular FormulaC12H14Br2N2
Molecular Weight346.07 g/mol
Exact Mass343.95
IUPAC Name3-[(3,4-dibromophenyl)methylamino]-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)CNCc1ccc(Br)c(Br)c1
InChIInChI=1S/C12H14Br2N2/c1-12(2,7-15)8-16-6-9-3-4-10(13)11(14)5-9/h3-5,16H,6,8H2,1-2H3
InChIKeyCESVHTNMLKZOSR-UHFFFAOYSA-N
XLogP3.85
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.07
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-ethylphenyl)methylamino]-2,2-dimethylpropanenitrile
CID 104587185
3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-2,2-dimethylpropanenitrile
CID 104587232
N-[(3,4-dibromophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 115693255
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2,2-dimethylpropanenitrile
CID 104587144
N-[(3,4-dibromophenyl)methyl]ethanamine
CID 115692981
N-[(3,4-dibromophenyl)methyl]prop-2-yn-1-amine
CID 115692967
3-[(3-bromofuran-2-yl)methylamino]-2,2-dimethylpropanenitrile
CID 104587447
2,2-dimethyl-3-[(1-methylbenzimidazol-5-yl)methylamino]propanenitrile
CID 115234056
N-[(3-bromo-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 105401425
tert-butyl N-[1-[(3,4-dibromophenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 107249883
3-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile
CID 115234386
N-[(3,4-dibromophenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757568

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dibromophenyl)methylamino]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[(3,4-dibromophenyl)methylamino]-2,2-dimethylpropanenitrile (CID 104587331) is 3-[(3,4-dibromophenyl)methylamino]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[(3,4-dibromophenyl)methylamino]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[(3,4-dibromophenyl)methylamino]-2,2-dimethylpropanenitrile is CC(C)(C#N)CNCc1ccc(Br)c(Br)c1.
What is the InChIKey of 3-[(3,4-dibromophenyl)methylamino]-2,2-dimethylpropanenitrile?
The InChIKey is CESVHTNMLKZOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N2/c1-12(2,7-15)8-16-6-9-3-4-10(13)11(14)5-9/h3-5,16H,6,8H2,1-2H3.
What are the key properties of 3-[(3,4-dibromophenyl)methylamino]-2,2-dimethylpropanenitrile?
3-[(3,4-dibromophenyl)methylamino]-2,2-dimethylpropanenitrile has a molecular weight of 346.07 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dibromophenyl)methylamino]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 104587331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).