3-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]propanenitrile

C14H18BrN3O — CID 170554969

IUPAC3-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(c2ccc(Br)cc2)C[C@@H]1CO
InChIInChI=1S/C14H18BrN3O/c15-12-2-4-13(5-3-12)18-9-8-17(7-1-6-16)14(10-18)11-19/h2-5,14,19H,1,7-11H2/t14-/m1/s1
InChIKeyMVXSHBHQASMMDW-CQSZACIVSA-N
MW324.22 g/mol
LogP1.85
Rot. Bonds4

About 3-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]propanenitrile

3-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]propanenitrile (PubChem CID 170554969) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 3-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]propanenitrile
PubChem CID170554969
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name3-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(c2ccc(Br)cc2)C[C@@H]1CO
InChIInChI=1S/C14H18BrN3O/c15-12-2-4-13(5-3-12)18-9-8-17(7-1-6-16)14(10-18)11-19/h2-5,14,19H,1,7-11H2/t14-/m1/s1
InChIKeyMVXSHBHQASMMDW-CQSZACIVSA-N
XLogP1.85
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]propanenitrile (CID 170554969) is 3-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]propanenitrile is N#CCCN1CCN(c2ccc(Br)cc2)C[C@@H]1CO.
What is the InChIKey of 3-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]propanenitrile?
The InChIKey is MVXSHBHQASMMDW-CQSZACIVSA-N. The full InChI is InChI=1S/C14H18BrN3O/c15-12-2-4-13(5-3-12)18-9-8-17(7-1-6-16)14(10-18)11-19/h2-5,14,19H,1,7-11H2/t14-/m1/s1.
What are the key properties of 3-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]propanenitrile?
3-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]propanenitrile has a molecular weight of 324.22 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 170554969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).