4-chloro-2-[(1-ethylpiperidin-4-yl)methylamino]benzonitrile

C15H20ClN3 — CID 63082092

IUPAC4-chloro-2-[(1-ethylpiperidin-4-yl)methylamino]benzonitrile
SMILESCCN1CCC(CNc2cc(Cl)ccc2C#N)CC1
InChIInChI=1S/C15H20ClN3/c1-2-19-7-5-12(6-8-19)11-18-15-9-14(16)4-3-13(15)10-17/h3-4,9,12,18H,2,5-8,11H2,1H3
InChIKeyLYNZKKFLKLXQKE-UHFFFAOYSA-N
MW277.80 g/mol
LogP3.36
Rot. Bonds4

About 4-chloro-2-[(1-ethylpiperidin-4-yl)methylamino]benzonitrile

4-chloro-2-[(1-ethylpiperidin-4-yl)methylamino]benzonitrile (PubChem CID 63082092) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is 4-chloro-2-[(1-ethylpiperidin-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(1-ethylpiperidin-4-yl)methylamino]benzonitrile
PubChem CID63082092
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC Name4-chloro-2-[(1-ethylpiperidin-4-yl)methylamino]benzonitrile
SMILESCCN1CCC(CNc2cc(Cl)ccc2C#N)CC1
InChIInChI=1S/C15H20ClN3/c1-2-19-7-5-12(6-8-19)11-18-15-9-14(16)4-3-13(15)10-17/h3-4,9,12,18H,2,5-8,11H2,1H3
InChIKeyLYNZKKFLKLXQKE-UHFFFAOYSA-N
XLogP3.36
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-chloro-2-[(1-ethylpiperidin-4-yl)methylamino]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 4-chloro-2-[(1-ethylpiperidin-4-yl)methylamino]benzonitrile?
The IUPAC name of 4-chloro-2-[(1-ethylpiperidin-4-yl)methylamino]benzonitrile (CID 63082092) is 4-chloro-2-[(1-ethylpiperidin-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(1-ethylpiperidin-4-yl)methylamino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(1-ethylpiperidin-4-yl)methylamino]benzonitrile is CCN1CCC(CNc2cc(Cl)ccc2C#N)CC1.
What is the InChIKey of 4-chloro-2-[(1-ethylpiperidin-4-yl)methylamino]benzonitrile?
The InChIKey is LYNZKKFLKLXQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-2-19-7-5-12(6-8-19)11-18-15-9-14(16)4-3-13(15)10-17/h3-4,9,12,18H,2,5-8,11H2,1H3.
What are the key properties of 4-chloro-2-[(1-ethylpiperidin-4-yl)methylamino]benzonitrile?
4-chloro-2-[(1-ethylpiperidin-4-yl)methylamino]benzonitrile has a molecular weight of 277.80 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1-ethylpiperidin-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 63082092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).