(3S)-3-[2-(2-bromophenoxy)ethyl]piperidine

C13H18BrNO — CID 86320896

IUPAC(3S)-3-[2-(2-bromophenoxy)ethyl]piperidine
SMILESBrc1ccccc1OCC[C@@H]1CCCNC1
InChIInChI=1S/C13H18BrNO/c14-12-5-1-2-6-13(12)16-9-7-11-4-3-8-15-10-11/h1-2,5-6,11,15H,3-4,7-10H2/t11-/m0/s1
InChIKeyFVTOXVDXDYWZDL-NSHDSACASA-N
MW284.20 g/mol
LogP3.22
Rot. Bonds4

About (3S)-3-[2-(2-bromophenoxy)ethyl]piperidine

(3S)-3-[2-(2-bromophenoxy)ethyl]piperidine (PubChem CID 86320896) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is (3S)-3-[2-(2-bromophenoxy)ethyl]piperidine.

Molecular Properties

Compound Name(3S)-3-[2-(2-bromophenoxy)ethyl]piperidine
PubChem CID86320896
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name(3S)-3-[2-(2-bromophenoxy)ethyl]piperidine
SMILESBrc1ccccc1OCC[C@@H]1CCCNC1
InChIInChI=1S/C13H18BrNO/c14-12-5-1-2-6-13(12)16-9-7-11-4-3-8-15-10-11/h1-2,5-6,11,15H,3-4,7-10H2/t11-/m0/s1
InChIKeyFVTOXVDXDYWZDL-NSHDSACASA-N
XLogP3.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-[2-(2-bromophenoxy)ethyl]piperidine
CID 86320898
(3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]piperidine
CID 170321208
3-[2-(2-bromo-4-fluorophenoxy)ethyl]piperidine
CID 56830445
(3R)-3-[2-(2-ethoxyphenoxy)ethyl]piperidine
CID 86321016
(3R)-3-(2-phenoxyethyl)piperidine
CID 26192392
3-[2-(2,6-dimethoxyphenoxy)ethyl]piperidine
CID 62356017
3-[2-(4-bromo-2-fluorophenoxy)ethyl]piperidine
CID 56830459
(3R)-3-[2-(2,4-dichlorophenoxy)ethyl]piperidine
CID 86320969
3-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidine;hydrochloride
CID 56830076
2-[2-[(3R)-piperidin-3-yl]ethoxy]pyridine
CID 94409716
3-[2-(3-chloro-2-nitrophenoxy)ethyl]piperidine
CID 104839552
(3S)-3-[2-(2-chloro-4-methylphenoxy)ethyl]piperidine
CID 86320313

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(2-bromophenoxy)ethyl]piperidine?
The IUPAC name of (3S)-3-[2-(2-bromophenoxy)ethyl]piperidine (CID 86320896) is (3S)-3-[2-(2-bromophenoxy)ethyl]piperidine.
What is the SMILES notation for (3S)-3-[2-(2-bromophenoxy)ethyl]piperidine?
The canonical SMILES for (3S)-3-[2-(2-bromophenoxy)ethyl]piperidine is Brc1ccccc1OCC[C@@H]1CCCNC1.
What is the InChIKey of (3S)-3-[2-(2-bromophenoxy)ethyl]piperidine?
The InChIKey is FVTOXVDXDYWZDL-NSHDSACASA-N. The full InChI is InChI=1S/C13H18BrNO/c14-12-5-1-2-6-13(12)16-9-7-11-4-3-8-15-10-11/h1-2,5-6,11,15H,3-4,7-10H2/t11-/m0/s1.
What are the key properties of (3S)-3-[2-(2-bromophenoxy)ethyl]piperidine?
(3S)-3-[2-(2-bromophenoxy)ethyl]piperidine has a molecular weight of 284.20 g/mol, XLogP of 3.22, 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-bromophenoxy)ethyl]piperidine is sourced from PubChem (CID 86320896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).