chloroethane;2,2,6,6-tetramethyl-1-(1-phenylbutoxy)piperidine

C21H36ClNO — CID 91166169

IUPACchloroethane;2,2,6,6-tetramethyl-1-(1-phenylbutoxy)piperidine
SMILESCCCC(ON1C(C)(C)CCCC1(C)C)c1ccccc1.CCCl
InChIInChI=1S/C19H31NO.C2H5Cl/c1-6-11-17(16-12-8-7-9-13-16)21-20-18(2,3)14-10-15-19(20,4)5;1-2-3/h7-9,12-13,17H,6,10-11,14-15H2,1-5H3;2H2,1H3
InChIKeyVOIJWNULOJYVJA-UHFFFAOYSA-N
MW353.98 g/mol
LogP6.75
Rot. Bonds5

About chloroethane;2,2,6,6-tetramethyl-1-(1-phenylbutoxy)piperidine

chloroethane;2,2,6,6-tetramethyl-1-(1-phenylbutoxy)piperidine (PubChem CID 91166169) has the molecular formula C21H36ClNO and a molecular weight of 353.98 g/mol. Its IUPAC name is chloroethane;2,2,6,6-tetramethyl-1-(1-phenylbutoxy)piperidine.

Molecular Properties

Compound Namechloroethane;2,2,6,6-tetramethyl-1-(1-phenylbutoxy)piperidine
PubChem CID91166169
Molecular FormulaC21H36ClNO
Molecular Weight353.98 g/mol
Exact Mass353.25
IUPAC Namechloroethane;2,2,6,6-tetramethyl-1-(1-phenylbutoxy)piperidine
SMILESCCCC(ON1C(C)(C)CCCC1(C)C)c1ccccc1.CCCl
InChIInChI=1S/C19H31NO.C2H5Cl/c1-6-11-17(16-12-8-7-9-13-16)21-20-18(2,3)14-10-15-19(20,4)5;1-2-3/h7-9,12-13,17H,6,10-11,14-15H2,1-5H3;2H2,1H3
InChIKeyVOIJWNULOJYVJA-UHFFFAOYSA-N
XLogP6.75
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.98
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloroethane;2,2,6,6-tetramethyl-1-(1-phenylbutoxy)piperidine?
The IUPAC name of chloroethane;2,2,6,6-tetramethyl-1-(1-phenylbutoxy)piperidine (CID 91166169) is chloroethane;2,2,6,6-tetramethyl-1-(1-phenylbutoxy)piperidine.
What is the SMILES notation for chloroethane;2,2,6,6-tetramethyl-1-(1-phenylbutoxy)piperidine?
The canonical SMILES for chloroethane;2,2,6,6-tetramethyl-1-(1-phenylbutoxy)piperidine is CCCC(ON1C(C)(C)CCCC1(C)C)c1ccccc1.CCCl.
What is the InChIKey of chloroethane;2,2,6,6-tetramethyl-1-(1-phenylbutoxy)piperidine?
The InChIKey is VOIJWNULOJYVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO.C2H5Cl/c1-6-11-17(16-12-8-7-9-13-16)21-20-18(2,3)14-10-15-19(20,4)5;1-2-3/h7-9,12-13,17H,6,10-11,14-15H2,1-5H3;2H2,1H3.
What are the key properties of chloroethane;2,2,6,6-tetramethyl-1-(1-phenylbutoxy)piperidine?
chloroethane;2,2,6,6-tetramethyl-1-(1-phenylbutoxy)piperidine has a molecular weight of 353.98 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloroethane;2,2,6,6-tetramethyl-1-(1-phenylbutoxy)piperidine is sourced from PubChem (CID 91166169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).