4-bromo-2-methoxy-5-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenol;hydrochloride

C16H25BrClN3O2 — CID 120967778

IUPAC4-bromo-2-methoxy-5-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenol;hydrochloride
SMILESCOc1cc(Br)c(CN2CCC(N3CCNCC3)C2)cc1O.Cl
InChIInChI=1S/C16H24BrN3O2.ClH/c1-22-16-9-14(17)12(8-15(16)21)10-19-5-2-13(11-19)20-6-3-18-4-7-20;/h8-9,13,18,21H,2-7,10-11H2,1H3;1H
InChIKeyJZFLTDZUWLZHTN-UHFFFAOYSA-N
MW406.75 g/mol
LogP2.06
Rot. Bonds4

About 4-bromo-2-methoxy-5-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenol;hydrochloride

4-bromo-2-methoxy-5-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenol;hydrochloride (PubChem CID 120967778) has the molecular formula C16H25BrClN3O2 and a molecular weight of 406.75 g/mol. Its IUPAC name is 4-bromo-2-methoxy-5-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-bromo-2-methoxy-5-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenol;hydrochloride
PubChem CID120967778
Molecular FormulaC16H25BrClN3O2
Molecular Weight406.75 g/mol
Exact Mass405.08
IUPAC Name4-bromo-2-methoxy-5-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenol;hydrochloride
SMILESCOc1cc(Br)c(CN2CCC(N3CCNCC3)C2)cc1O.Cl
InChIInChI=1S/C16H24BrN3O2.ClH/c1-22-16-9-14(17)12(8-15(16)21)10-19-5-2-13(11-19)20-6-3-18-4-7-20;/h8-9,13,18,21H,2-7,10-11H2,1H3;1H
InChIKeyJZFLTDZUWLZHTN-UHFFFAOYSA-N
XLogP2.06
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.75
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-bromo-2-methoxy-5-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967858
1-[1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120967616
2-methoxy-3-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenol;hydrochloride
CID 120967910
3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927353
4-bromo-5-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-2-methoxyphenol;hydrochloride
CID 120907996
1-[1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967904
1-[1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]piperazine
CID 120968478
1-[1-[(2-bromo-5-methoxyphenyl)methyl]azetidin-3-yl]piperazine
CID 66196775
5-chloro-2-methoxy-4-[[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methyl]phenol
CID 28736729
1-[1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967766
1-[1-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968570
1-[1-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pyrrolidin-3-yl]piperazine
CID 120967797

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-5-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenol;hydrochloride?
The IUPAC name of 4-bromo-2-methoxy-5-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenol;hydrochloride (CID 120967778) is 4-bromo-2-methoxy-5-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenol;hydrochloride.
What is the SMILES notation for 4-bromo-2-methoxy-5-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenol;hydrochloride?
The canonical SMILES for 4-bromo-2-methoxy-5-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenol;hydrochloride is COc1cc(Br)c(CN2CCC(N3CCNCC3)C2)cc1O.Cl.
What is the InChIKey of 4-bromo-2-methoxy-5-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenol;hydrochloride?
The InChIKey is JZFLTDZUWLZHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O2.ClH/c1-22-16-9-14(17)12(8-15(16)21)10-19-5-2-13(11-19)20-6-3-18-4-7-20;/h8-9,13,18,21H,2-7,10-11H2,1H3;1H.
What are the key properties of 4-bromo-2-methoxy-5-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenol;hydrochloride?
4-bromo-2-methoxy-5-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenol;hydrochloride has a molecular weight of 406.75 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-5-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenol;hydrochloride is sourced from PubChem (CID 120967778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).