(2S)-2-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine

C14H20BrNO — CID 86320918

IUPAC(2S)-2-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine
SMILESCc1ccc(OCC[C@@H]2CCCCN2)c(Br)c1
InChIInChI=1S/C14H20BrNO/c1-11-5-6-14(13(15)10-11)17-9-7-12-4-2-3-8-16-12/h5-6,10,12,16H,2-4,7-9H2,1H3/t12-/m0/s1
InChIKeyNXNZKDQUPWVSKJ-LBPRGKRZSA-N
MW298.22 g/mol
LogP3.67
Rot. Bonds4

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

(2S)-2-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine (PubChem CID 86320918) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is (2S)-2-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine.

Molecular Properties

Compound Name(2S)-2-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine
PubChem CID86320918
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name(2S)-2-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine
SMILESCc1ccc(OCC[C@@H]2CCCCN2)c(Br)c1
InChIInChI=1S/C14H20BrNO/c1-11-5-6-14(13(15)10-11)17-9-7-12-4-2-3-8-16-12/h5-6,10,12,16H,2-4,7-9H2,1H3/t12-/m0/s1
InChIKeyNXNZKDQUPWVSKJ-LBPRGKRZSA-N
XLogP3.67
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 ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[2-(2,4-dibromophenoxy)ethyl]piperidine
CID 86320905
2-[2-(2-bromo-4-ethylphenoxy)ethyl]piperidine
CID 56829684
(2R)-2-[2-(2-bromo-4-fluorophenoxy)ethyl]piperidine
CID 86321567
(2S)-2-[2-(2-bromo-4-fluorophenoxy)ethyl]piperidine
CID 86321565
(2S)-2-[2-(2,5-dimethylphenoxy)ethyl]piperidine
CID 28749787
(2S)-2-[2-(4-methyl-2-nitrophenoxy)ethyl]piperidine
CID 86321509
(2S)-2-[2-(4-bromo-2-chlorophenoxy)ethyl]piperidine
CID 86320949
(2R)-2-[2-[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]ethyl]piperidine
CID 86320218
2-[2-[2-(2,5-dimethylphenoxy)ethoxy]ethyl]piperidine
CID 82354042
(2S)-2-[2-(4-bromo-3-methylphenoxy)ethyl]piperidine
CID 86320194
2-[3-(2-bromo-4-chlorophenoxy)propyl]pyrrolidine
CID 55076617
[3-methoxy-4-(2-piperidin-2-ylethoxy)phenyl]methanol
CID 107743173

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine?
The IUPAC name of (2S)-2-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine (CID 86320918) is (2S)-2-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine.
What is the SMILES notation for (2S)-2-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine?
The canonical SMILES for (2S)-2-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine is Cc1ccc(OCC[C@@H]2CCCCN2)c(Br)c1.
What is the InChIKey of (2S)-2-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine?
The InChIKey is NXNZKDQUPWVSKJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-11-5-6-14(13(15)10-11)17-9-7-12-4-2-3-8-16-12/h5-6,10,12,16H,2-4,7-9H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine?
(2S)-2-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine has a molecular weight of 298.22 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine is sourced from PubChem (CID 86320918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).