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

C15H20ClN3O — CID 133436824

IUPAC3-chloro-2-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile
SMILESCN(CCO)C1CCN(c2c(Cl)cccc2C#N)CC1
InChIInChI=1S/C15H20ClN3O/c1-18(9-10-20)13-5-7-19(8-6-13)15-12(11-17)3-2-4-14(15)16/h2-4,13,20H,5-10H2,1H3
InChIKeyZGCXKAJPBUWPDI-UHFFFAOYSA-N
MW293.80 g/mol
LogP2.10
Rot. Bonds4

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

3-chloro-2-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile (PubChem CID 133436824) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is 3-chloro-2-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile
PubChem CID133436824
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name3-chloro-2-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile
SMILESCN(CCO)C1CCN(c2c(Cl)cccc2C#N)CC1
InChIInChI=1S/C15H20ClN3O/c1-18(9-10-20)13-5-7-19(8-6-13)15-12(11-17)3-2-4-14(15)16/h2-4,13,20H,5-10H2,1H3
InChIKeyZGCXKAJPBUWPDI-UHFFFAOYSA-N
XLogP2.10
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-2-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-2-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile (CID 133436824) is 3-chloro-2-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile is CN(CCO)C1CCN(c2c(Cl)cccc2C#N)CC1.
What is the InChIKey of 3-chloro-2-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile?
The InChIKey is ZGCXKAJPBUWPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c1-18(9-10-20)13-5-7-19(8-6-13)15-12(11-17)3-2-4-14(15)16/h2-4,13,20H,5-10H2,1H3.
What are the key properties of 3-chloro-2-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile?
3-chloro-2-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile has a molecular weight of 293.80 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 133436824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).