4-bromo-2-[[3-(dimethylamino)-2-hydroxypropyl]amino]benzonitrile

C12H16BrN3O — CID 107797873

IUPAC4-bromo-2-[[3-(dimethylamino)-2-hydroxypropyl]amino]benzonitrile
SMILESCN(C)CC(O)CNc1cc(Br)ccc1C#N
InChIInChI=1S/C12H16BrN3O/c1-16(2)8-11(17)7-15-12-5-10(13)4-3-9(12)6-14/h3-5,11,15,17H,7-8H2,1-2H3
InChIKeyQSMQIDYRAZUNSX-UHFFFAOYSA-N
MW298.18 g/mol
LogP1.66
Rot. Bonds5

About 4-bromo-2-[[3-(dimethylamino)-2-hydroxypropyl]amino]benzonitrile

4-bromo-2-[[3-(dimethylamino)-2-hydroxypropyl]amino]benzonitrile (PubChem CID 107797873) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 4-bromo-2-[[3-(dimethylamino)-2-hydroxypropyl]amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[[3-(dimethylamino)-2-hydroxypropyl]amino]benzonitrile
PubChem CID107797873
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name4-bromo-2-[[3-(dimethylamino)-2-hydroxypropyl]amino]benzonitrile
SMILESCN(C)CC(O)CNc1cc(Br)ccc1C#N
InChIInChI=1S/C12H16BrN3O/c1-16(2)8-11(17)7-15-12-5-10(13)4-3-9(12)6-14/h3-5,11,15,17H,7-8H2,1-2H3
InChIKeyQSMQIDYRAZUNSX-UHFFFAOYSA-N
XLogP1.66
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[[(2R)-3-(dimethylamino)-2-hydroxypropyl]amino]-6-propan-2-ylpyridine-3-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[3-(dimethylamino)-2-hydroxypropyl]amino]benzonitrile?
The IUPAC name of 4-bromo-2-[[3-(dimethylamino)-2-hydroxypropyl]amino]benzonitrile (CID 107797873) is 4-bromo-2-[[3-(dimethylamino)-2-hydroxypropyl]amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[[3-(dimethylamino)-2-hydroxypropyl]amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[[3-(dimethylamino)-2-hydroxypropyl]amino]benzonitrile is CN(C)CC(O)CNc1cc(Br)ccc1C#N.
What is the InChIKey of 4-bromo-2-[[3-(dimethylamino)-2-hydroxypropyl]amino]benzonitrile?
The InChIKey is QSMQIDYRAZUNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-16(2)8-11(17)7-15-12-5-10(13)4-3-9(12)6-14/h3-5,11,15,17H,7-8H2,1-2H3.
What are the key properties of 4-bromo-2-[[3-(dimethylamino)-2-hydroxypropyl]amino]benzonitrile?
4-bromo-2-[[3-(dimethylamino)-2-hydroxypropyl]amino]benzonitrile has a molecular weight of 298.18 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[3-(dimethylamino)-2-hydroxypropyl]amino]benzonitrile is sourced from PubChem (CID 107797873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).