2-(2-bromoanilino)-3,3-dimethoxy-2-methylpropanenitrile

C12H15BrN2O2 — CID 66167820

IUPAC2-(2-bromoanilino)-3,3-dimethoxy-2-methylpropanenitrile
SMILESCOC(OC)C(C)(C#N)Nc1ccccc1Br
InChIInChI=1S/C12H15BrN2O2/c1-12(8-14,11(16-2)17-3)15-10-7-5-4-6-9(10)13/h4-7,11,15H,1-3H3
InChIKeyVPNGLUYOEJFRBX-UHFFFAOYSA-N
MW299.17 g/mol
LogP2.76
Rot. Bonds5

About 2-(2-bromoanilino)-3,3-dimethoxy-2-methylpropanenitrile

2-(2-bromoanilino)-3,3-dimethoxy-2-methylpropanenitrile (PubChem CID 66167820) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 2-(2-bromoanilino)-3,3-dimethoxy-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(2-bromoanilino)-3,3-dimethoxy-2-methylpropanenitrile
PubChem CID66167820
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name2-(2-bromoanilino)-3,3-dimethoxy-2-methylpropanenitrile
SMILESCOC(OC)C(C)(C#N)Nc1ccccc1Br
InChIInChI=1S/C12H15BrN2O2/c1-12(8-14,11(16-2)17-3)15-10-7-5-4-6-9(10)13/h4-7,11,15H,1-3H3
InChIKeyVPNGLUYOEJFRBX-UHFFFAOYSA-N
XLogP2.76
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyanilino)-2,3-dimethylpentanenitrile
CID 54887592
2-(2-bromoanilino)-2-methyloctanenitrile
CID 63466711
2,3-dimethyl-2-(2-methylanilino)pentanenitrile
CID 60990449
2-bromo-N-(3-methoxybutan-2-yl)aniline
CID 115928171
(2-bromo-1,1-dimethoxypropan-2-yl)benzene
CID 15889455
2-[(2-bromophenyl)methylamino]-2-methylpropanenitrile
CID 115129371
methyl 2-(2-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoate
CID 114868116
2-bromo-N-(4-methoxybut-2-ynyl)aniline
CID 130607934
2-(2-bromophenyl)-2-methoxyacetonitrile
CID 66070289
2-[(2-bromoanilino)methylidene]propanedinitrile
CID 17134938
4,4-dimethoxy-2-(2-methoxyanilino)-2-methylbutanenitrile
CID 66179632
methyl 2-(2-bromoanilino)-2-(4-fluorophenyl)propanoate
CID 60994120

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoanilino)-3,3-dimethoxy-2-methylpropanenitrile?
The IUPAC name of 2-(2-bromoanilino)-3,3-dimethoxy-2-methylpropanenitrile (CID 66167820) is 2-(2-bromoanilino)-3,3-dimethoxy-2-methylpropanenitrile.
What is the SMILES notation for 2-(2-bromoanilino)-3,3-dimethoxy-2-methylpropanenitrile?
The canonical SMILES for 2-(2-bromoanilino)-3,3-dimethoxy-2-methylpropanenitrile is COC(OC)C(C)(C#N)Nc1ccccc1Br.
What is the InChIKey of 2-(2-bromoanilino)-3,3-dimethoxy-2-methylpropanenitrile?
The InChIKey is VPNGLUYOEJFRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-12(8-14,11(16-2)17-3)15-10-7-5-4-6-9(10)13/h4-7,11,15H,1-3H3.
What are the key properties of 2-(2-bromoanilino)-3,3-dimethoxy-2-methylpropanenitrile?
2-(2-bromoanilino)-3,3-dimethoxy-2-methylpropanenitrile has a molecular weight of 299.17 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoanilino)-3,3-dimethoxy-2-methylpropanenitrile is sourced from PubChem (CID 66167820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).