3-bromo-5-[[4-[[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]methylamino]benzonitrile

C21H24BrN3O2 — CID 162439446

IUPAC3-bromo-5-[[4-[[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]methylamino]benzonitrile
SMILESN#Cc1cc(Br)cc(NCc2ccc(CN3CCC(O)CC3CO)cc2)c1
InChIInChI=1S/C21H24BrN3O2/c22-18-7-17(11-23)8-19(9-18)24-12-15-1-3-16(4-2-15)13-25-6-5-21(27)10-20(25)14-26/h1-4,7-9,20-21,24,26-27H,5-6,10,12-14H2
InChIKeyWIPGEEPQTKZEPJ-UHFFFAOYSA-N
MW430.35 g/mol
LogP3.25
Rot. Bonds6

About 3-bromo-5-[[4-[[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]methylamino]benzonitrile

3-bromo-5-[[4-[[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]methylamino]benzonitrile (PubChem CID 162439446) has the molecular formula C21H24BrN3O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is 3-bromo-5-[[4-[[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[[4-[[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]methylamino]benzonitrile
PubChem CID162439446
Molecular FormulaC21H24BrN3O2
Molecular Weight430.35 g/mol
Exact Mass429.11
IUPAC Name3-bromo-5-[[4-[[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]methylamino]benzonitrile
SMILESN#Cc1cc(Br)cc(NCc2ccc(CN3CCC(O)CC3CO)cc2)c1
InChIInChI=1S/C21H24BrN3O2/c22-18-7-17(11-23)8-19(9-18)24-12-15-1-3-16(4-2-15)13-25-6-5-21(27)10-20(25)14-26/h1-4,7-9,20-21,24,26-27H,5-6,10,12-14H2
InChIKeyWIPGEEPQTKZEPJ-UHFFFAOYSA-N
XLogP3.25
TPSA79.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[[4-[[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]methylamino]benzonitrile?
The IUPAC name of 3-bromo-5-[[4-[[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]methylamino]benzonitrile (CID 162439446) is 3-bromo-5-[[4-[[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[[4-[[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]methylamino]benzonitrile?
The canonical SMILES for 3-bromo-5-[[4-[[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]methylamino]benzonitrile is N#Cc1cc(Br)cc(NCc2ccc(CN3CCC(O)CC3CO)cc2)c1.
What is the InChIKey of 3-bromo-5-[[4-[[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]methylamino]benzonitrile?
The InChIKey is WIPGEEPQTKZEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O2/c22-18-7-17(11-23)8-19(9-18)24-12-15-1-3-16(4-2-15)13-25-6-5-21(27)10-20(25)14-26/h1-4,7-9,20-21,24,26-27H,5-6,10,12-14H2.
What are the key properties of 3-bromo-5-[[4-[[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]methylamino]benzonitrile?
3-bromo-5-[[4-[[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]methylamino]benzonitrile has a molecular weight of 430.35 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[[4-[[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]methylamino]benzonitrile is sourced from PubChem (CID 162439446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).