4-[3-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile

C15H21N3O — CID 117005027

IUPAC4-[3-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile
SMILESCN(CCO)C1CCCN(c2ccc(C#N)cc2)C1
InChIInChI=1S/C15H21N3O/c1-17(9-10-19)15-3-2-8-18(12-15)14-6-4-13(11-16)5-7-14/h4-7,15,19H,2-3,8-10,12H2,1H3
InChIKeyCZBUDANKPBTLIS-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.45
Rot. Bonds4

About 4-[3-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile

4-[3-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile (PubChem CID 117005027) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-[3-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile
PubChem CID117005027
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name4-[3-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile
SMILESCN(CCO)C1CCCN(c2ccc(C#N)cc2)C1
InChIInChI=1S/C15H21N3O/c1-17(9-10-19)15-3-2-8-18(12-15)14-6-4-13(11-16)5-7-14/h4-7,15,19H,2-3,8-10,12H2,1H3
InChIKeyCZBUDANKPBTLIS-UHFFFAOYSA-N
XLogP1.45
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 ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(4-chlorophenyl)piperidin-3-yl]-methylamino]ethanol
CID 117005013
2-[[1-(3-fluorophenyl)piperidin-3-yl]-methylamino]ethanol
CID 117005019
2-[methyl-[1-(4-methylphenyl)piperidin-3-yl]amino]acetonitrile
CID 117004843
2-[[1-(4-chlorophenyl)piperidin-3-yl]-methylamino]acetonitrile
CID 117004856
4-(3-fluoropiperidin-1-yl)benzonitrile
CID 105456209
4-[(3R)-3-aminopiperidin-1-yl]benzonitrile;hydrochloride
CID 166607137
2-[methyl-[(3R)-1-methylpiperidin-3-yl]amino]ethanol
CID 66565626
methyl 1-(4-cyanophenyl)piperidine-3-carboxylate
CID 78920280
(3S)-N-(2-methoxyethyl)-N-methyl-1-phenylpiperidin-3-amine
CID 96567567
3-[3-[2-aminoethyl(methyl)amino]pyrrolidin-1-yl]benzonitrile
CID 117004398
4-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]benzonitrile
CID 124606731
1-(4-cyanophenyl)-N-pentan-2-ylpiperidine-3-carboxamide
CID 133278220

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile?
The IUPAC name of 4-[3-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile (CID 117005027) is 4-[3-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile is CN(CCO)C1CCCN(c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[3-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile?
The InChIKey is CZBUDANKPBTLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-17(9-10-19)15-3-2-8-18(12-15)14-6-4-13(11-16)5-7-14/h4-7,15,19H,2-3,8-10,12H2,1H3.
What are the key properties of 4-[3-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile?
4-[3-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile has a molecular weight of 259.35 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 117005027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).