4-tert-butyl-1-chloropiperidine

C9H18ClN — CID 89161624

IUPAC4-tert-butyl-1-chloropiperidine
SMILESCC(C)(C)C1CCN(Cl)CC1
InChIInChI=1S/C9H18ClN/c1-9(2,3)8-4-6-11(10)7-5-8/h8H,4-7H2,1-3H3
InChIKeyZPXBHQJNBQXBHP-UHFFFAOYSA-N
MW175.70 g/mol
LogP2.90
Rot. Bonds

About 4-tert-butyl-1-chloropiperidine

4-tert-butyl-1-chloropiperidine (PubChem CID 89161624) has the molecular formula C9H18ClN and a molecular weight of 175.70 g/mol. Its IUPAC name is 4-tert-butyl-1-chloropiperidine.

Molecular Properties

Compound Name4-tert-butyl-1-chloropiperidine
PubChem CID89161624
Molecular FormulaC9H18ClN
Molecular Weight175.70 g/mol
Exact Mass175.11
IUPAC Name4-tert-butyl-1-chloropiperidine
SMILESCC(C)(C)C1CCN(Cl)CC1
InChIInChI=1S/C9H18ClN/c1-9(2,3)8-4-6-11(10)7-5-8/h8H,4-7H2,1-3H3
InChIKeyZPXBHQJNBQXBHP-UHFFFAOYSA-N
XLogP2.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.70
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-chloropiperidine?
The IUPAC name of 4-tert-butyl-1-chloropiperidine (CID 89161624) is 4-tert-butyl-1-chloropiperidine.
What is the SMILES notation for 4-tert-butyl-1-chloropiperidine?
The canonical SMILES for 4-tert-butyl-1-chloropiperidine is CC(C)(C)C1CCN(Cl)CC1.
What is the InChIKey of 4-tert-butyl-1-chloropiperidine?
The InChIKey is ZPXBHQJNBQXBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClN/c1-9(2,3)8-4-6-11(10)7-5-8/h8H,4-7H2,1-3H3.
What are the key properties of 4-tert-butyl-1-chloropiperidine?
4-tert-butyl-1-chloropiperidine has a molecular weight of 175.70 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-chloropiperidine is sourced from PubChem (CID 89161624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).