4-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol

C17H25BrN2O — CID 82957019

IUPAC4-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol
SMILESOc1ccc(Br)c(CN2CCC(N3CCCCC3)CC2)c1
InChIInChI=1S/C17H25BrN2O/c18-17-5-4-16(21)12-14(17)13-19-10-6-15(7-11-19)20-8-2-1-3-9-20/h4-5,12,15,21H,1-3,6-11,13H2
InChIKeyYLDNMRUEAGRFQI-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.61
Rot. Bonds3

About 4-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol

4-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol (PubChem CID 82957019) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is 4-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol
PubChem CID82957019
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC Name4-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol
SMILESOc1ccc(Br)c(CN2CCC(N3CCCCC3)CC2)c1
InChIInChI=1S/C17H25BrN2O/c18-17-5-4-16(21)12-14(17)13-19-10-6-15(7-11-19)20-8-2-1-3-9-20/h4-5,12,15,21H,1-3,6-11,13H2
InChIKeyYLDNMRUEAGRFQI-UHFFFAOYSA-N
XLogP3.61
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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4-bromo-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol
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4-fluoro-2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]aniline
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4-bromo-3-[(3,4-dimethylpiperazin-1-yl)methyl]phenol
CID 82980054
1-[(2-bromo-5-fluorophenyl)methyl]piperidine
CID 137320857
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CID 7026530

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol?
The IUPAC name of 4-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol (CID 82957019) is 4-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol.
What is the SMILES notation for 4-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol?
The canonical SMILES for 4-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol is Oc1ccc(Br)c(CN2CCC(N3CCCCC3)CC2)c1.
What is the InChIKey of 4-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol?
The InChIKey is YLDNMRUEAGRFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O/c18-17-5-4-16(21)12-14(17)13-19-10-6-15(7-11-19)20-8-2-1-3-9-20/h4-5,12,15,21H,1-3,6-11,13H2.
What are the key properties of 4-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol?
4-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol has a molecular weight of 353.30 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol is sourced from PubChem (CID 82957019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).