4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile

C12H16BrN3 — CID 114901721

IUPAC4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile
SMILESCC(CNc1cc(Br)ccc1C#N)N(C)C
InChIInChI=1S/C12H16BrN3/c1-9(16(2)3)8-15-12-6-11(13)5-4-10(12)7-14/h4-6,9,15H,8H2,1-3H3
InChIKeyHOBXXEVZRDWULK-UHFFFAOYSA-N
MW282.19 g/mol
LogP2.68
Rot. Bonds4

About 4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile

4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile (PubChem CID 114901721) has the molecular formula C12H16BrN3 and a molecular weight of 282.19 g/mol. Its IUPAC name is 4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile
PubChem CID114901721
Molecular FormulaC12H16BrN3
Molecular Weight282.19 g/mol
Exact Mass281.05
IUPAC Name4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile
SMILESCC(CNc1cc(Br)ccc1C#N)N(C)C
InChIInChI=1S/C12H16BrN3/c1-9(16(2)3)8-15-12-6-11(13)5-4-10(12)7-14/h4-6,9,15H,8H2,1-3H3
InChIKeyHOBXXEVZRDWULK-UHFFFAOYSA-N
XLogP2.68
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-[[3-(dimethylamino)-2-hydroxypropyl]amino]benzonitrile
CID 107797873
4-bromo-2-[2-(2-hydroxyethyl)pentylamino]benzonitrile
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2-(5-bromo-2-cyanoanilino)-N-methyl-N-propan-2-ylacetamide
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4-bromo-2-(2,2-dimethylbutylamino)benzonitrile
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5-bromo-2-[2-[cyclopropyl(methyl)amino]propylamino]benzonitrile
CID 114132670
2-amino-3-(5-bromo-2-cyanoanilino)propanoic acid
CID 107799360
4-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile
CID 107797835
2-(5-bromo-2-cyanoanilino)-N-(2-methylpropyl)acetamide
CID 114902151
4-bromo-2-(1,1-difluoropropan-2-ylamino)benzonitrile
CID 107797548
4-bromo-2-(2-propan-2-ylsulfonylethylamino)benzonitrile
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4-bromo-2-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile
CID 106145665

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile?
The IUPAC name of 4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile (CID 114901721) is 4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile?
The canonical SMILES for 4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile is CC(CNc1cc(Br)ccc1C#N)N(C)C.
What is the InChIKey of 4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile?
The InChIKey is HOBXXEVZRDWULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3/c1-9(16(2)3)8-15-12-6-11(13)5-4-10(12)7-14/h4-6,9,15H,8H2,1-3H3.
What are the key properties of 4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile?
4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile has a molecular weight of 282.19 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile is sourced from PubChem (CID 114901721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).