2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile

C15H21N3O — CID 95344633

IUPAC2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile
SMILESC[C@@H](O)CN1CCN(Cc2ccccc2C#N)CC1
InChIInChI=1S/C15H21N3O/c1-13(19)11-17-6-8-18(9-7-17)12-15-5-3-2-4-14(15)10-16/h2-5,13,19H,6-9,11-12H2,1H3/t13-/m1/s1
InChIKeyXWHUWPBTXVPJRY-CYBMUJFWSA-N
MW259.35 g/mol
LogP1.06
Rot. Bonds4

About 2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile

2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 95344633) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID95344633
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile
SMILESC[C@@H](O)CN1CCN(Cc2ccccc2C#N)CC1
InChIInChI=1S/C15H21N3O/c1-13(19)11-17-6-8-18(9-7-17)12-15-5-3-2-4-14(15)10-16/h2-5,13,19H,6-9,11-12H2,1H3/t13-/m1/s1
InChIKeyXWHUWPBTXVPJRY-CYBMUJFWSA-N
XLogP1.06
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
2-[[4-(1-cyanopropyl)piperazin-1-yl]methyl]benzonitrile
CID 63339171
2-[(4-sulfanylpiperazin-1-yl)methyl]benzonitrile
CID 135177597
2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 95610800
2-fluoro-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzonitrile
CID 103886041
2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 8693348
2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonic acid
CID 165144516
4-fluoro-3-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile
CID 95344628
2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 31033858
sodium 2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonate
CID 171758915
2-[[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 70729328
tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile (CID 95344633) is 2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile is C[C@@H](O)CN1CCN(Cc2ccccc2C#N)CC1.
What is the InChIKey of 2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is XWHUWPBTXVPJRY-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21N3O/c1-13(19)11-17-6-8-18(9-7-17)12-15-5-3-2-4-14(15)10-16/h2-5,13,19H,6-9,11-12H2,1H3/t13-/m1/s1.
What are the key properties of 2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile?
2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 259.35 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 95344633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).