1-tert-butyl-3-(2-chloroethyl)-3-ethylpiperidine

C13H26ClN — CID 91426555

IUPAC1-tert-butyl-3-(2-chloroethyl)-3-ethylpiperidine
SMILESCCC1(CCCl)CCCN(C(C)(C)C)C1
InChIInChI=1S/C13H26ClN/c1-5-13(8-9-14)7-6-10-15(11-13)12(2,3)4/h5-11H2,1-4H3
InChIKeySRRSSCCKZNIMSH-UHFFFAOYSA-N
MW231.81 g/mol
LogP3.91
Rot. Bonds3

About 1-tert-butyl-3-(2-chloroethyl)-3-ethylpiperidine

1-tert-butyl-3-(2-chloroethyl)-3-ethylpiperidine (PubChem CID 91426555) has the molecular formula C13H26ClN and a molecular weight of 231.81 g/mol. Its IUPAC name is 1-tert-butyl-3-(2-chloroethyl)-3-ethylpiperidine.

Molecular Properties

Compound Name1-tert-butyl-3-(2-chloroethyl)-3-ethylpiperidine
PubChem CID91426555
Molecular FormulaC13H26ClN
Molecular Weight231.81 g/mol
Exact Mass231.18
IUPAC Name1-tert-butyl-3-(2-chloroethyl)-3-ethylpiperidine
SMILESCCC1(CCCl)CCCN(C(C)(C)C)C1
InChIInChI=1S/C13H26ClN/c1-5-13(8-9-14)7-6-10-15(11-13)12(2,3)4/h5-11H2,1-4H3
InChIKeySRRSSCCKZNIMSH-UHFFFAOYSA-N
XLogP3.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.81
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-tert-butyl-3-(2-chloroethyl)-3-ethylpiperidine 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 1-tert-butyl-3-(2-chloroethyl)-3-ethylpiperidine?
The IUPAC name of 1-tert-butyl-3-(2-chloroethyl)-3-ethylpiperidine (CID 91426555) is 1-tert-butyl-3-(2-chloroethyl)-3-ethylpiperidine.
What is the SMILES notation for 1-tert-butyl-3-(2-chloroethyl)-3-ethylpiperidine?
The canonical SMILES for 1-tert-butyl-3-(2-chloroethyl)-3-ethylpiperidine is CCC1(CCCl)CCCN(C(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-3-(2-chloroethyl)-3-ethylpiperidine?
The InChIKey is SRRSSCCKZNIMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26ClN/c1-5-13(8-9-14)7-6-10-15(11-13)12(2,3)4/h5-11H2,1-4H3.
What are the key properties of 1-tert-butyl-3-(2-chloroethyl)-3-ethylpiperidine?
1-tert-butyl-3-(2-chloroethyl)-3-ethylpiperidine has a molecular weight of 231.81 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2-chloroethyl)-3-ethylpiperidine is sourced from PubChem (CID 91426555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).