2-(2-bromo-4,5-dimethoxyphenyl)-2-(2-methoxyethylamino)acetonitrile

C13H17BrN2O3 — CID 55084262

IUPAC2-(2-bromo-4,5-dimethoxyphenyl)-2-(2-methoxyethylamino)acetonitrile
SMILESCOCCNC(C#N)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C13H17BrN2O3/c1-17-5-4-16-11(8-15)9-6-12(18-2)13(19-3)7-10(9)14/h6-7,11,16H,4-5H2,1-3H3
InChIKeyAGAFSSGPQZGUOB-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.27
Rot. Bonds7

About 2-(2-bromo-4,5-dimethoxyphenyl)-2-(2-methoxyethylamino)acetonitrile

2-(2-bromo-4,5-dimethoxyphenyl)-2-(2-methoxyethylamino)acetonitrile (PubChem CID 55084262) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-(2-bromo-4,5-dimethoxyphenyl)-2-(2-methoxyethylamino)acetonitrile.

Molecular Properties

Compound Name2-(2-bromo-4,5-dimethoxyphenyl)-2-(2-methoxyethylamino)acetonitrile
PubChem CID55084262
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-(2-bromo-4,5-dimethoxyphenyl)-2-(2-methoxyethylamino)acetonitrile
SMILESCOCCNC(C#N)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C13H17BrN2O3/c1-17-5-4-16-11(8-15)9-6-12(18-2)13(19-3)7-10(9)14/h6-7,11,16H,4-5H2,1-3H3
InChIKeyAGAFSSGPQZGUOB-UHFFFAOYSA-N
XLogP2.27
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyethylamino)-2-(4-methylphenyl)acetonitrile
CID 62542043
2-(3-ethoxy-4-hydroxyphenyl)-2-(2-methoxyethylamino)acetonitrile
CID 62541333
1-(2-bromo-4,5-dimethoxyphenyl)-N-propylethane-1,2-diamine
CID 62066577
1-bromo-2-(1-bromoethyl)-4,5-dimethoxybenzene
CID 61096538
2-(3-bromophenyl)-2-(3-methoxypropylamino)acetonitrile
CID 52983623
2-(2-bromo-5-chlorophenyl)-2-(propylamino)acetonitrile
CID 66157448
2-[2-(dimethylamino)ethylamino]-2-(2-methoxyphenyl)acetonitrile
CID 54889204
1-(2-bromo-4,5-dimethoxyphenyl)ethanol
CID 12605921
1-(2-bromo-4,5-dimethoxyphenyl)-N-methylethane-1,2-diamine
CID 62065826
(3R)-3-(2-bromo-4,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306532
2-(3,4-dimethoxyphenyl)-2-(3-ethoxypropylamino)acetonitrile
CID 84817434
methyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-(prop-2-ynylamino)acetate
CID 62366681

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,5-dimethoxyphenyl)-2-(2-methoxyethylamino)acetonitrile?
The IUPAC name of 2-(2-bromo-4,5-dimethoxyphenyl)-2-(2-methoxyethylamino)acetonitrile (CID 55084262) is 2-(2-bromo-4,5-dimethoxyphenyl)-2-(2-methoxyethylamino)acetonitrile.
What is the SMILES notation for 2-(2-bromo-4,5-dimethoxyphenyl)-2-(2-methoxyethylamino)acetonitrile?
The canonical SMILES for 2-(2-bromo-4,5-dimethoxyphenyl)-2-(2-methoxyethylamino)acetonitrile is COCCNC(C#N)c1cc(OC)c(OC)cc1Br.
What is the InChIKey of 2-(2-bromo-4,5-dimethoxyphenyl)-2-(2-methoxyethylamino)acetonitrile?
The InChIKey is AGAFSSGPQZGUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-17-5-4-16-11(8-15)9-6-12(18-2)13(19-3)7-10(9)14/h6-7,11,16H,4-5H2,1-3H3.
What are the key properties of 2-(2-bromo-4,5-dimethoxyphenyl)-2-(2-methoxyethylamino)acetonitrile?
2-(2-bromo-4,5-dimethoxyphenyl)-2-(2-methoxyethylamino)acetonitrile has a molecular weight of 329.19 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,5-dimethoxyphenyl)-2-(2-methoxyethylamino)acetonitrile is sourced from PubChem (CID 55084262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).