(3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]piperidine

C14H20BrNO — CID 170321208

IUPAC(3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]piperidine
SMILESCc1c(Br)cccc1OCC[C@@H]1CCCNC1
InChIInChI=1S/C14H20BrNO/c1-11-13(15)5-2-6-14(11)17-9-7-12-4-3-8-16-10-12/h2,5-6,12,16H,3-4,7-10H2,1H3/t12-/m0/s1
InChIKeyXEIKLYGIKHIZOA-LBPRGKRZSA-N
MW298.22 g/mol
LogP3.53
Rot. Bonds4

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

(3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]piperidine (PubChem CID 170321208) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is (3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]piperidine.

Molecular Properties

Compound Name(3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]piperidine
PubChem CID170321208
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name(3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]piperidine
SMILESCc1c(Br)cccc1OCC[C@@H]1CCCNC1
InChIInChI=1S/C14H20BrNO/c1-11-13(15)5-2-6-14(11)17-9-7-12-4-3-8-16-10-12/h2,5-6,12,16H,3-4,7-10H2,1H3/t12-/m0/s1
InChIKeyXEIKLYGIKHIZOA-LBPRGKRZSA-N
XLogP3.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[2-(2-bromophenoxy)ethyl]piperidine
CID 86320896
(3R)-3-[2-(2-bromophenoxy)ethyl]piperidine
CID 86320898
(3R)-3-[3-(3-bromo-2-methylphenoxy)propyl]pyrrolidine
CID 170312807
(3R)-3-[2-(2-ethoxyphenoxy)ethyl]piperidine
CID 86321016
3-[2-(2,6-dimethoxyphenoxy)ethyl]piperidine
CID 62356017
3-[2-(2-bromo-4-fluorophenoxy)ethyl]piperidine
CID 56830445
3-[2-(4-methylphenoxy)ethyl]piperidine
CID 45075559
(3R)-3-(2-phenoxyethyl)piperidine
CID 26192392
(3S)-3-[2-(2-chloro-4-methylphenoxy)ethyl]piperidine
CID 86320313
3-[2-(4-bromo-2-fluorophenoxy)ethyl]piperidine
CID 56830459
3-[2-(2-methyl-3-nitrophenoxy)ethyl]pyrrolidine
CID 114796519
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-(3-bromo-2-methylphenoxy)ethyl]piperidine?
The IUPAC name of (3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]piperidine (CID 170321208) is (3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]piperidine.
What is the SMILES notation for (3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]piperidine?
The canonical SMILES for (3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]piperidine is Cc1c(Br)cccc1OCC[C@@H]1CCCNC1.
What is the InChIKey of (3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]piperidine?
The InChIKey is XEIKLYGIKHIZOA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-11-13(15)5-2-6-14(11)17-9-7-12-4-3-8-16-10-12/h2,5-6,12,16H,3-4,7-10H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]piperidine?
(3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]piperidine has a molecular weight of 298.22 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]piperidine is sourced from PubChem (CID 170321208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).