3-[(4-bromo-3-methylphenoxy)methyl]piperidine;hydrochloride

C13H19BrClNO — CID 56830761

IUPAC3-[(4-bromo-3-methylphenoxy)methyl]piperidine;hydrochloride
SMILESCc1cc(OCC2CCCNC2)ccc1Br.Cl
InChIInChI=1S/C13H18BrNO.ClH/c1-10-7-12(4-5-13(10)14)16-9-11-3-2-6-15-8-11;/h4-5,7,11,15H,2-3,6,8-9H2,1H3;1H
InChIKeyLILHOTKWKGGEIZ-UHFFFAOYSA-N
MW320.66 g/mol
LogP3.56
Rot. Bonds3

About 3-[(4-bromo-3-methylphenoxy)methyl]piperidine;hydrochloride

3-[(4-bromo-3-methylphenoxy)methyl]piperidine;hydrochloride (PubChem CID 56830761) has the molecular formula C13H19BrClNO and a molecular weight of 320.66 g/mol. Its IUPAC name is 3-[(4-bromo-3-methylphenoxy)methyl]piperidine;hydrochloride.

Molecular Properties

Compound Name3-[(4-bromo-3-methylphenoxy)methyl]piperidine;hydrochloride
PubChem CID56830761
Molecular FormulaC13H19BrClNO
Molecular Weight320.66 g/mol
Exact Mass319.03
IUPAC Name3-[(4-bromo-3-methylphenoxy)methyl]piperidine;hydrochloride
SMILESCc1cc(OCC2CCCNC2)ccc1Br.Cl
InChIInChI=1S/C13H18BrNO.ClH/c1-10-7-12(4-5-13(10)14)16-9-11-3-2-6-15-8-11;/h4-5,7,11,15H,2-3,6,8-9H2,1H3;1H
InChIKeyLILHOTKWKGGEIZ-UHFFFAOYSA-N
XLogP3.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.66
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-[(4-chloro-3-methylphenoxy)methyl]piperidine
CID 28750104
3-[(4-bromo-3-fluorophenoxy)methyl]piperidine
CID 65203857
(3S)-3-[(3,4-dimethylphenoxy)methyl]pyrrolidine
CID 86321220
(3R)-3-(naphthalen-2-yloxymethyl)piperidine
CID 26190858
(3R)-3-[(3,4-dichlorophenoxy)methyl]piperidine
CID 26190720
(3S)-3-(naphthalen-2-yloxymethyl)piperidine
CID 26190856
(3R)-3-[(4-bromo-2-methylphenoxy)methyl]piperidine
CID 26190956
(3S)-3-[(4-fluorophenoxy)methyl]piperidine
CID 42427122
(3S)-3-(2,3-dihydro-1H-inden-5-yloxymethyl)piperidine
CID 42427116
2-fluoro-4-(piperidin-3-ylmethoxy)aniline;dihydrochloride
CID 164576780
(3R)-3-[(4-propoxyphenoxy)methyl]piperidine
CID 86322824
3-[(2,4-dibromophenoxy)methyl]piperidine;hydrochloride
CID 56831044

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-methylphenoxy)methyl]piperidine;hydrochloride?
The IUPAC name of 3-[(4-bromo-3-methylphenoxy)methyl]piperidine;hydrochloride (CID 56830761) is 3-[(4-bromo-3-methylphenoxy)methyl]piperidine;hydrochloride.
What is the SMILES notation for 3-[(4-bromo-3-methylphenoxy)methyl]piperidine;hydrochloride?
The canonical SMILES for 3-[(4-bromo-3-methylphenoxy)methyl]piperidine;hydrochloride is Cc1cc(OCC2CCCNC2)ccc1Br.Cl.
What is the InChIKey of 3-[(4-bromo-3-methylphenoxy)methyl]piperidine;hydrochloride?
The InChIKey is LILHOTKWKGGEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO.ClH/c1-10-7-12(4-5-13(10)14)16-9-11-3-2-6-15-8-11;/h4-5,7,11,15H,2-3,6,8-9H2,1H3;1H.
What are the key properties of 3-[(4-bromo-3-methylphenoxy)methyl]piperidine;hydrochloride?
3-[(4-bromo-3-methylphenoxy)methyl]piperidine;hydrochloride has a molecular weight of 320.66 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-methylphenoxy)methyl]piperidine;hydrochloride is sourced from PubChem (CID 56830761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).