(3S)-3-[2-(2-chloro-4-methylphenoxy)ethyl]piperidine

C14H20ClNO — CID 86320313

IUPAC(3S)-3-[2-(2-chloro-4-methylphenoxy)ethyl]piperidine
SMILESCc1ccc(OCC[C@@H]2CCCNC2)c(Cl)c1
InChIInChI=1S/C14H20ClNO/c1-11-4-5-14(13(15)9-11)17-8-6-12-3-2-7-16-10-12/h4-5,9,12,16H,2-3,6-8,10H2,1H3/t12-/m0/s1
InChIKeyWPHYTKCSFCPBAF-LBPRGKRZSA-N
MW253.77 g/mol
LogP3.42
Rot. Bonds4

About (3S)-3-[2-(2-chloro-4-methylphenoxy)ethyl]piperidine

(3S)-3-[2-(2-chloro-4-methylphenoxy)ethyl]piperidine (PubChem CID 86320313) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is (3S)-3-[2-(2-chloro-4-methylphenoxy)ethyl]piperidine.

Molecular Properties

Compound Name(3S)-3-[2-(2-chloro-4-methylphenoxy)ethyl]piperidine
PubChem CID86320313
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name(3S)-3-[2-(2-chloro-4-methylphenoxy)ethyl]piperidine
SMILESCc1ccc(OCC[C@@H]2CCCNC2)c(Cl)c1
InChIInChI=1S/C14H20ClNO/c1-11-4-5-14(13(15)9-11)17-8-6-12-3-2-7-16-10-12/h4-5,9,12,16H,2-3,6-8,10H2,1H3/t12-/m0/s1
InChIKeyWPHYTKCSFCPBAF-LBPRGKRZSA-N
XLogP3.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-[2-(2,4-dichlorophenoxy)ethyl]piperidine
CID 86320969
3-[2-(2-chloro-4-methylphenoxy)ethyl]azetidine
CID 107391714
3-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidine;hydrochloride
CID 56830076
(3S)-3-[2-(2-chloro-4,6-dimethylphenoxy)ethyl]piperidine
CID 86320246
3-[2-(4-methylphenoxy)ethyl]piperidine
CID 45075559
3-[2-(4-bromo-2-fluorophenoxy)ethyl]piperidine
CID 56830459
3-[2-(2-bromo-4-fluorophenoxy)ethyl]piperidine
CID 56830445
(3S)-3-[2-[2-[(2R)-butan-2-yl]-4-chlorophenoxy]ethyl]piperidine
CID 86320429
(3R)-3-[2-(2-bromophenoxy)ethyl]piperidine
CID 86320898
(3S)-3-[2-(2-bromophenoxy)ethyl]piperidine
CID 86320896
(3R)-3-[2-(2-ethoxyphenoxy)ethyl]piperidine
CID 86321016
3-[2-(4-chloro-3-ethylphenoxy)ethyl]piperidine;hydrochloride
CID 56829845

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(2-chloro-4-methylphenoxy)ethyl]piperidine?
The IUPAC name of (3S)-3-[2-(2-chloro-4-methylphenoxy)ethyl]piperidine (CID 86320313) is (3S)-3-[2-(2-chloro-4-methylphenoxy)ethyl]piperidine.
What is the SMILES notation for (3S)-3-[2-(2-chloro-4-methylphenoxy)ethyl]piperidine?
The canonical SMILES for (3S)-3-[2-(2-chloro-4-methylphenoxy)ethyl]piperidine is Cc1ccc(OCC[C@@H]2CCCNC2)c(Cl)c1.
What is the InChIKey of (3S)-3-[2-(2-chloro-4-methylphenoxy)ethyl]piperidine?
The InChIKey is WPHYTKCSFCPBAF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-11-4-5-14(13(15)9-11)17-8-6-12-3-2-7-16-10-12/h4-5,9,12,16H,2-3,6-8,10H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-3-[2-(2-chloro-4-methylphenoxy)ethyl]piperidine?
(3S)-3-[2-(2-chloro-4-methylphenoxy)ethyl]piperidine has a molecular weight of 253.77 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(2-chloro-4-methylphenoxy)ethyl]piperidine is sourced from PubChem (CID 86320313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).