4-(4-bromo-3-methylphenoxy)piperidine;hydrochloride

C12H17BrClNO — CID 56830759

IUPAC4-(4-bromo-3-methylphenoxy)piperidine;hydrochloride
SMILESCc1cc(OC2CCNCC2)ccc1Br.Cl
InChIInChI=1S/C12H16BrNO.ClH/c1-9-8-11(2-3-12(9)13)15-10-4-6-14-7-5-10;/h2-3,8,10,14H,4-7H2,1H3;1H
InChIKeyKNKKNACHRAFPGR-UHFFFAOYSA-N
MW306.63 g/mol
LogP3.31
Rot. Bonds2

About 4-(4-bromo-3-methylphenoxy)piperidine;hydrochloride

4-(4-bromo-3-methylphenoxy)piperidine;hydrochloride (PubChem CID 56830759) has the molecular formula C12H17BrClNO and a molecular weight of 306.63 g/mol. Its IUPAC name is 4-(4-bromo-3-methylphenoxy)piperidine;hydrochloride.

Molecular Properties

Compound Name4-(4-bromo-3-methylphenoxy)piperidine;hydrochloride
PubChem CID56830759
Molecular FormulaC12H17BrClNO
Molecular Weight306.63 g/mol
Exact Mass305.02
IUPAC Name4-(4-bromo-3-methylphenoxy)piperidine;hydrochloride
SMILESCc1cc(OC2CCNCC2)ccc1Br.Cl
InChIInChI=1S/C12H16BrNO.ClH/c1-9-8-11(2-3-12(9)13)15-10-4-6-14-7-5-10;/h2-3,8,10,14H,4-7H2,1H3;1H
InChIKeyKNKKNACHRAFPGR-UHFFFAOYSA-N
XLogP3.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.63
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methylphenoxy)piperidine;hydrochloride?
The IUPAC name of 4-(4-bromo-3-methylphenoxy)piperidine;hydrochloride (CID 56830759) is 4-(4-bromo-3-methylphenoxy)piperidine;hydrochloride.
What is the SMILES notation for 4-(4-bromo-3-methylphenoxy)piperidine;hydrochloride?
The canonical SMILES for 4-(4-bromo-3-methylphenoxy)piperidine;hydrochloride is Cc1cc(OC2CCNCC2)ccc1Br.Cl.
What is the InChIKey of 4-(4-bromo-3-methylphenoxy)piperidine;hydrochloride?
The InChIKey is KNKKNACHRAFPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO.ClH/c1-9-8-11(2-3-12(9)13)15-10-4-6-14-7-5-10;/h2-3,8,10,14H,4-7H2,1H3;1H.
What are the key properties of 4-(4-bromo-3-methylphenoxy)piperidine;hydrochloride?
4-(4-bromo-3-methylphenoxy)piperidine;hydrochloride has a molecular weight of 306.63 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methylphenoxy)piperidine;hydrochloride is sourced from PubChem (CID 56830759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).