5-bromo-2-[4-methyl-4-(methylamino)piperidin-1-yl]benzonitrile

C14H18BrN3 — CID 114894160

IUPAC5-bromo-2-[4-methyl-4-(methylamino)piperidin-1-yl]benzonitrile
SMILESCNC1(C)CCN(c2ccc(Br)cc2C#N)CC1
InChIInChI=1S/C14H18BrN3/c1-14(17-2)5-7-18(8-6-14)13-4-3-12(15)9-11(13)10-16/h3-4,9,17H,5-8H2,1-2H3
InChIKeyRLXYFEGGFFUSNG-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.90
Rot. Bonds2

About 5-bromo-2-[4-methyl-4-(methylamino)piperidin-1-yl]benzonitrile

5-bromo-2-[4-methyl-4-(methylamino)piperidin-1-yl]benzonitrile (PubChem CID 114894160) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 5-bromo-2-[4-methyl-4-(methylamino)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[4-methyl-4-(methylamino)piperidin-1-yl]benzonitrile
PubChem CID114894160
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name5-bromo-2-[4-methyl-4-(methylamino)piperidin-1-yl]benzonitrile
SMILESCNC1(C)CCN(c2ccc(Br)cc2C#N)CC1
InChIInChI=1S/C14H18BrN3/c1-14(17-2)5-7-18(8-6-14)13-4-3-12(15)9-11(13)10-16/h3-4,9,17H,5-8H2,1-2H3
InChIKeyRLXYFEGGFFUSNG-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-methyl-4-(methylamino)piperidin-1-yl]benzonitrile?
The IUPAC name of 5-bromo-2-[4-methyl-4-(methylamino)piperidin-1-yl]benzonitrile (CID 114894160) is 5-bromo-2-[4-methyl-4-(methylamino)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 5-bromo-2-[4-methyl-4-(methylamino)piperidin-1-yl]benzonitrile?
The canonical SMILES for 5-bromo-2-[4-methyl-4-(methylamino)piperidin-1-yl]benzonitrile is CNC1(C)CCN(c2ccc(Br)cc2C#N)CC1.
What is the InChIKey of 5-bromo-2-[4-methyl-4-(methylamino)piperidin-1-yl]benzonitrile?
The InChIKey is RLXYFEGGFFUSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-14(17-2)5-7-18(8-6-14)13-4-3-12(15)9-11(13)10-16/h3-4,9,17H,5-8H2,1-2H3.
What are the key properties of 5-bromo-2-[4-methyl-4-(methylamino)piperidin-1-yl]benzonitrile?
5-bromo-2-[4-methyl-4-(methylamino)piperidin-1-yl]benzonitrile has a molecular weight of 308.22 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-methyl-4-(methylamino)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 114894160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).