3-chloro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzonitrile

C15H19ClN2O — CID 103603446

IUPAC3-chloro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzonitrile
SMILESCN1CCCCC1CCOc1ccc(C#N)cc1Cl
InChIInChI=1S/C15H19ClN2O/c1-18-8-3-2-4-13(18)7-9-19-15-6-5-12(11-17)10-14(15)16/h5-6,10,13H,2-4,7-9H2,1H3
InChIKeyYBPRLHXNQCIKAA-UHFFFAOYSA-N
MW278.78 g/mol
LogP3.46
Rot. Bonds4

About 3-chloro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzonitrile

3-chloro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzonitrile (PubChem CID 103603446) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 3-chloro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzonitrile
PubChem CID103603446
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name3-chloro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzonitrile
SMILESCN1CCCCC1CCOc1ccc(C#N)cc1Cl
InChIInChI=1S/C15H19ClN2O/c1-18-8-3-2-4-13(18)7-9-19-15-6-5-12(11-17)10-14(15)16/h5-6,10,13H,2-4,7-9H2,1H3
InChIKeyYBPRLHXNQCIKAA-UHFFFAOYSA-N
XLogP3.46
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-chloro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-chloro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]aniline
CID 61102885
2-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-1-methylpiperidine
CID 107912332
2-chloro-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]aniline
CID 104835031
3-chloro-4-(cyclohexylmethoxy)benzonitrile
CID 60667232
3-chloro-4-[2-(2-oxocyclopentyl)ethoxy]benzonitrile
CID 79566028
1-methyl-2-(2-phenoxyethyl)piperidine
CID 23339547
1-methyl-2-[2-[4-methyl-2-[[5-methyl-2-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]methyl]phenoxy]ethyl]piperidine
CID 20738685
[3-chloro-4-[(1-methylpiperidin-2-yl)methoxy]phenyl]methanamine
CID 65471883
1-methyl-2-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]piperidine
CID 107914282
2-[3-bromo-4-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]ethanamine
CID 107913194
3-[4-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 107913129
4-bromo-3-[2-(1-methylpiperidin-2-yl)ethoxy]aniline
CID 107911011

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzonitrile?
The IUPAC name of 3-chloro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzonitrile (CID 103603446) is 3-chloro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzonitrile.
What is the SMILES notation for 3-chloro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzonitrile?
The canonical SMILES for 3-chloro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzonitrile is CN1CCCCC1CCOc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzonitrile?
The InChIKey is YBPRLHXNQCIKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-18-8-3-2-4-13(18)7-9-19-15-6-5-12(11-17)10-14(15)16/h5-6,10,13H,2-4,7-9H2,1H3.
What are the key properties of 3-chloro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzonitrile?
3-chloro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzonitrile has a molecular weight of 278.78 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzonitrile is sourced from PubChem (CID 103603446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).