3-bromo-5-(2,3-dimethoxypropylamino)benzonitrile

C12H15BrN2O2 — CID 114100205

IUPAC3-bromo-5-(2,3-dimethoxypropylamino)benzonitrile
SMILESCOCC(CNc1cc(Br)cc(C#N)c1)OC
InChIInChI=1S/C12H15BrN2O2/c1-16-8-12(17-2)7-15-11-4-9(6-14)3-10(13)5-11/h3-5,12,15H,7-8H2,1-2H3
InChIKeyHVVMVKCVAYHRCE-UHFFFAOYSA-N
MW299.17 g/mol
LogP2.39
Rot. Bonds6

About 3-bromo-5-(2,3-dimethoxypropylamino)benzonitrile

3-bromo-5-(2,3-dimethoxypropylamino)benzonitrile (PubChem CID 114100205) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 3-bromo-5-(2,3-dimethoxypropylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(2,3-dimethoxypropylamino)benzonitrile
PubChem CID114100205
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name3-bromo-5-(2,3-dimethoxypropylamino)benzonitrile
SMILESCOCC(CNc1cc(Br)cc(C#N)c1)OC
InChIInChI=1S/C12H15BrN2O2/c1-16-8-12(17-2)7-15-11-4-9(6-14)3-10(13)5-11/h3-5,12,15H,7-8H2,1-2H3
InChIKeyHVVMVKCVAYHRCE-UHFFFAOYSA-N
XLogP2.39
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-(2-methoxyethylamino)benzonitrile
CID 68773351
3-bromo-5-[(3-hydroxy-4-methoxybutyl)amino]benzonitrile
CID 114163749
3-bromo-5-(2,2-difluoroethylamino)benzonitrile
CID 102817004
3-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile
CID 106161690
methyl 2-(3-bromo-5-cyanoanilino)acetate
CID 102815053
3-bromo-5-(3-butoxypropylamino)benzonitrile
CID 102817372
3-[(1S)-1-amino-2-methoxyethyl]-5-bromobenzonitrile
CID 131081660
3-bromo-5-(4-methylsulfanylbutylamino)benzonitrile
CID 102817397
3-bromo-N-(3-methoxy-2-methylpropyl)-5-methylaniline
CID 102673341
3-bromo-5-[(2-methyl-2-methylsulfanylpropyl)amino]benzonitrile
CID 102817362
3-(3-bromo-5-cyanoanilino)-2,2-dimethylpropanamide
CID 114167366
3-bromo-5-[(1-ethylcyclopentyl)methylamino]benzonitrile
CID 114125441

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2,3-dimethoxypropylamino)benzonitrile?
The IUPAC name of 3-bromo-5-(2,3-dimethoxypropylamino)benzonitrile (CID 114100205) is 3-bromo-5-(2,3-dimethoxypropylamino)benzonitrile.
What is the SMILES notation for 3-bromo-5-(2,3-dimethoxypropylamino)benzonitrile?
The canonical SMILES for 3-bromo-5-(2,3-dimethoxypropylamino)benzonitrile is COCC(CNc1cc(Br)cc(C#N)c1)OC.
What is the InChIKey of 3-bromo-5-(2,3-dimethoxypropylamino)benzonitrile?
The InChIKey is HVVMVKCVAYHRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-16-8-12(17-2)7-15-11-4-9(6-14)3-10(13)5-11/h3-5,12,15H,7-8H2,1-2H3.
What are the key properties of 3-bromo-5-(2,3-dimethoxypropylamino)benzonitrile?
3-bromo-5-(2,3-dimethoxypropylamino)benzonitrile has a molecular weight of 299.17 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2,3-dimethoxypropylamino)benzonitrile is sourced from PubChem (CID 114100205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).