4-[2-(2,4-ditert-butylphenoxy)ethyl]piperidine

C21H35NO — CID 56829654

IUPAC4-[2-(2,4-ditert-butylphenoxy)ethyl]piperidine
SMILESCC(C)(C)c1ccc(OCCC2CCNCC2)c(C(C)(C)C)c1
InChIInChI=1S/C21H35NO/c1-20(2,3)17-7-8-19(18(15-17)21(4,5)6)23-14-11-16-9-12-22-13-10-16/h7-8,15-16,22H,9-14H2,1-6H3
InChIKeyLVWLFCOQUZXELJ-UHFFFAOYSA-N
MW317.52 g/mol
LogP5.05
Rot. Bonds4

About 4-[2-(2,4-ditert-butylphenoxy)ethyl]piperidine

4-[2-(2,4-ditert-butylphenoxy)ethyl]piperidine (PubChem CID 56829654) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is 4-[2-(2,4-ditert-butylphenoxy)ethyl]piperidine.

Molecular Properties

Compound Name4-[2-(2,4-ditert-butylphenoxy)ethyl]piperidine
PubChem CID56829654
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name4-[2-(2,4-ditert-butylphenoxy)ethyl]piperidine
SMILESCC(C)(C)c1ccc(OCCC2CCNCC2)c(C(C)(C)C)c1
InChIInChI=1S/C21H35NO/c1-20(2,3)17-7-8-19(18(15-17)21(4,5)6)23-14-11-16-9-12-22-13-10-16/h7-8,15-16,22H,9-14H2,1-6H3
InChIKeyLVWLFCOQUZXELJ-UHFFFAOYSA-N
XLogP5.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[(2,4-ditert-butylphenoxy)methyl]pyrrolidine
CID 86320135
4-[2-(3-tert-butylphenoxy)ethyl]piperidine;hydrochloride
CID 56830247
4-[2-(2-fluoro-5-methylphenoxy)ethyl]piperidine
CID 64854447
4-[2-(2-ethoxyphenoxy)ethyl]piperidine;hydrochloride
CID 56830114
(3R)-3-[(2-tert-butyl-4-chlorophenoxy)methyl]pyrrolidine
CID 86320408
4-[2-(2,4,5-trichlorophenoxy)ethyl]piperidine
CID 56830089
1-cyclopropyl-2-(2,4-ditert-butylphenoxy)ethanamine
CID 63914429
4-[2-(2-methoxy-4-nitrophenoxy)ethyl]piperidine
CID 105061240
2-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]piperidine
CID 53408946
4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperidine
CID 56830393
3-[2-(2-tert-butyl-5-methylphenoxy)ethyl]azetidine
CID 107391583
4-[2-(2,4-dichloro-3,5-dimethylphenoxy)ethyl]piperidine
CID 53409973

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-ditert-butylphenoxy)ethyl]piperidine?
The IUPAC name of 4-[2-(2,4-ditert-butylphenoxy)ethyl]piperidine (CID 56829654) is 4-[2-(2,4-ditert-butylphenoxy)ethyl]piperidine.
What is the SMILES notation for 4-[2-(2,4-ditert-butylphenoxy)ethyl]piperidine?
The canonical SMILES for 4-[2-(2,4-ditert-butylphenoxy)ethyl]piperidine is CC(C)(C)c1ccc(OCCC2CCNCC2)c(C(C)(C)C)c1.
What is the InChIKey of 4-[2-(2,4-ditert-butylphenoxy)ethyl]piperidine?
The InChIKey is LVWLFCOQUZXELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO/c1-20(2,3)17-7-8-19(18(15-17)21(4,5)6)23-14-11-16-9-12-22-13-10-16/h7-8,15-16,22H,9-14H2,1-6H3.
What are the key properties of 4-[2-(2,4-ditert-butylphenoxy)ethyl]piperidine?
4-[2-(2,4-ditert-butylphenoxy)ethyl]piperidine has a molecular weight of 317.52 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-ditert-butylphenoxy)ethyl]piperidine is sourced from PubChem (CID 56829654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).