3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile

C14H18BrN3 — CID 102817109

IUPAC3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile
SMILESCC1CCCC(C)N1Nc1cc(Br)cc(C#N)c1
InChIInChI=1S/C14H18BrN3/c1-10-4-3-5-11(2)18(10)17-14-7-12(9-16)6-13(15)8-14/h6-8,10-11,17H,3-5H2,1-2H3
InChIKeyQVGMSXDWGRCKTE-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.91
Rot. Bonds2

About 3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile

3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile (PubChem CID 102817109) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile
PubChem CID102817109
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile
SMILESCC1CCCC(C)N1Nc1cc(Br)cc(C#N)c1
InChIInChI=1S/C14H18BrN3/c1-10-4-3-5-11(2)18(10)17-14-7-12(9-16)6-13(15)8-14/h6-8,10-11,17H,3-5H2,1-2H3
InChIKeyQVGMSXDWGRCKTE-UHFFFAOYSA-N
XLogP3.91
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile?
The IUPAC name of 3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile (CID 102817109) is 3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile?
The canonical SMILES for 3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile is CC1CCCC(C)N1Nc1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile?
The InChIKey is QVGMSXDWGRCKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-10-4-3-5-11(2)18(10)17-14-7-12(9-16)6-13(15)8-14/h6-8,10-11,17H,3-5H2,1-2H3.
What are the key properties of 3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile?
3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile has a molecular weight of 308.22 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(2,6-dimethylpiperidin-1-yl)amino]benzonitrile is sourced from PubChem (CID 102817109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).