4,5-dibromo-2-(piperidin-1-ylmethyl)phenol

C12H15Br2NO — CID 175396121

IUPAC4,5-dibromo-2-(piperidin-1-ylmethyl)phenol
SMILESOc1cc(Br)c(Br)cc1CN1CCCCC1
InChIInChI=1S/C12H15Br2NO/c13-10-6-9(12(16)7-11(10)14)8-15-4-2-1-3-5-15/h6-7,16H,1-5,8H2
InChIKeyRJUKOERHDBOCKB-UHFFFAOYSA-N
MW349.07 g/mol
LogP3.90
Rot. Bonds2

About 4,5-dibromo-2-(piperidin-1-ylmethyl)phenol

4,5-dibromo-2-(piperidin-1-ylmethyl)phenol (PubChem CID 175396121) has the molecular formula C12H15Br2NO and a molecular weight of 349.07 g/mol. Its IUPAC name is 4,5-dibromo-2-(piperidin-1-ylmethyl)phenol.

Molecular Properties

Compound Name4,5-dibromo-2-(piperidin-1-ylmethyl)phenol
PubChem CID175396121
Molecular FormulaC12H15Br2NO
Molecular Weight349.07 g/mol
Exact Mass346.95
IUPAC Name4,5-dibromo-2-(piperidin-1-ylmethyl)phenol
SMILESOc1cc(Br)c(Br)cc1CN1CCCCC1
InChIInChI=1S/C12H15Br2NO/c13-10-6-9(12(16)7-11(10)14)8-15-4-2-1-3-5-15/h6-7,16H,1-5,8H2
InChIKeyRJUKOERHDBOCKB-UHFFFAOYSA-N
XLogP3.90
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.07
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(morpholin-4-ylmethyl)-5-(piperidin-1-ylmethyl)benzene-1,4-diol
CID 90293198
1-[(2-bromo-4-fluorophenyl)methyl]azepane
CID 60711853
5-(azepan-1-ylmethyl)-2-bromophenol
CID 117220063
1-[(2-bromo-5-fluorophenyl)methyl]piperidine
CID 137320857
1-[(2-bromo-5-fluorophenyl)methyl]azepane
CID 146004203
4-chloro-2-(piperidin-1-ylmethyl)phenol;hydrochloride
CID 15576412
4-[(Z)-2-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethenyl]-2-(piperidin-1-ylmethyl)phenol
CID 46240407
1-[(4-bromo-5-chloro-2-fluorophenyl)methyl]piperidine
CID 173262584
4-[(E)-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]but-2-en-2-yl]-2-(piperidin-1-ylmethyl)phenol
CID 46240602
4,5-dibromo-2-hydroxybenzaldehyde;4,5-dibromo-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenol
CID 167650255
2-bromo-6-(pyrrolidin-1-ylmethyl)phenol
CID 78916446
1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidine
CID 60711879

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2-(piperidin-1-ylmethyl)phenol?
The IUPAC name of 4,5-dibromo-2-(piperidin-1-ylmethyl)phenol (CID 175396121) is 4,5-dibromo-2-(piperidin-1-ylmethyl)phenol.
What is the SMILES notation for 4,5-dibromo-2-(piperidin-1-ylmethyl)phenol?
The canonical SMILES for 4,5-dibromo-2-(piperidin-1-ylmethyl)phenol is Oc1cc(Br)c(Br)cc1CN1CCCCC1.
What is the InChIKey of 4,5-dibromo-2-(piperidin-1-ylmethyl)phenol?
The InChIKey is RJUKOERHDBOCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO/c13-10-6-9(12(16)7-11(10)14)8-15-4-2-1-3-5-15/h6-7,16H,1-5,8H2.
What are the key properties of 4,5-dibromo-2-(piperidin-1-ylmethyl)phenol?
4,5-dibromo-2-(piperidin-1-ylmethyl)phenol has a molecular weight of 349.07 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2-(piperidin-1-ylmethyl)phenol is sourced from PubChem (CID 175396121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).