(3S)-3-[2-[2-[(2R)-butan-2-yl]-4-chlorophenoxy]ethyl]piperidine

C17H26ClNO — CID 86320429

IUPAC(3S)-3-[2-[2-[(2R)-butan-2-yl]-4-chlorophenoxy]ethyl]piperidine
SMILESCC[C@@H](C)c1cc(Cl)ccc1OCC[C@@H]1CCCNC1
InChIInChI=1S/C17H26ClNO/c1-3-13(2)16-11-15(18)6-7-17(16)20-10-8-14-5-4-9-19-12-14/h6-7,11,13-14,19H,3-5,8-10,12H2,1-2H3/t13-,14+/m1/s1
InChIKeyQDFBVCVYNMYNDY-KGLIPLIRSA-N
MW295.85 g/mol
LogP4.62
Rot. Bonds6

About (3S)-3-[2-[2-[(2R)-butan-2-yl]-4-chlorophenoxy]ethyl]piperidine

(3S)-3-[2-[2-[(2R)-butan-2-yl]-4-chlorophenoxy]ethyl]piperidine (PubChem CID 86320429) has the molecular formula C17H26ClNO and a molecular weight of 295.85 g/mol. Its IUPAC name is (3S)-3-[2-[2-[(2R)-butan-2-yl]-4-chlorophenoxy]ethyl]piperidine.

Molecular Properties

Compound Name(3S)-3-[2-[2-[(2R)-butan-2-yl]-4-chlorophenoxy]ethyl]piperidine
PubChem CID86320429
Molecular FormulaC17H26ClNO
Molecular Weight295.85 g/mol
Exact Mass295.17
IUPAC Name(3S)-3-[2-[2-[(2R)-butan-2-yl]-4-chlorophenoxy]ethyl]piperidine
SMILESCC[C@@H](C)c1cc(Cl)ccc1OCC[C@@H]1CCCNC1
InChIInChI=1S/C17H26ClNO/c1-3-13(2)16-11-15(18)6-7-17(16)20-10-8-14-5-4-9-19-12-14/h6-7,11,13-14,19H,3-5,8-10,12H2,1-2H3/t13-,14+/m1/s1
InChIKeyQDFBVCVYNMYNDY-KGLIPLIRSA-N
XLogP4.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.85
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-[[2-[(2R)-butan-2-yl]-4-chlorophenoxy]methyl]pyrrolidine
CID 86320445
(3R)-3-[2-(2,4-dichlorophenoxy)ethyl]piperidine
CID 86320969
(3S)-3-[2-[(2S)-butan-2-yl]-4-chlorophenoxy]piperidine
CID 86322422
(3S)-3-[2-(2-chloro-4-methylphenoxy)ethyl]piperidine
CID 86320313
3-[2-(3-chlorophenoxy)ethyl]piperidine
CID 22309129
(3R)-3-[2-(2-ethoxyphenoxy)ethyl]piperidine
CID 86321016
3-[2-(5-chloro-2-nitrophenoxy)ethyl]piperidine
CID 62357045
4-[2-[(2S)-butan-2-yl]-4-chlorophenoxy]piperidine
CID 86322426
3-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidine;hydrochloride
CID 56830076
3-[2-(4-bromo-2-fluorophenoxy)ethyl]piperidine
CID 56830459
5-chloro-2-(2-pyrrolidin-3-ylethoxy)benzamide
CID 114796482
3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]piperidine
CID 62356360

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[2-[(2R)-butan-2-yl]-4-chlorophenoxy]ethyl]piperidine?
The IUPAC name of (3S)-3-[2-[2-[(2R)-butan-2-yl]-4-chlorophenoxy]ethyl]piperidine (CID 86320429) is (3S)-3-[2-[2-[(2R)-butan-2-yl]-4-chlorophenoxy]ethyl]piperidine.
What is the SMILES notation for (3S)-3-[2-[2-[(2R)-butan-2-yl]-4-chlorophenoxy]ethyl]piperidine?
The canonical SMILES for (3S)-3-[2-[2-[(2R)-butan-2-yl]-4-chlorophenoxy]ethyl]piperidine is CC[C@@H](C)c1cc(Cl)ccc1OCC[C@@H]1CCCNC1.
What is the InChIKey of (3S)-3-[2-[2-[(2R)-butan-2-yl]-4-chlorophenoxy]ethyl]piperidine?
The InChIKey is QDFBVCVYNMYNDY-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H26ClNO/c1-3-13(2)16-11-15(18)6-7-17(16)20-10-8-14-5-4-9-19-12-14/h6-7,11,13-14,19H,3-5,8-10,12H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (3S)-3-[2-[2-[(2R)-butan-2-yl]-4-chlorophenoxy]ethyl]piperidine?
(3S)-3-[2-[2-[(2R)-butan-2-yl]-4-chlorophenoxy]ethyl]piperidine has a molecular weight of 295.85 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[2-[(2R)-butan-2-yl]-4-chlorophenoxy]ethyl]piperidine is sourced from PubChem (CID 86320429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).