2-[4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol

C15H23BrN2O3 — CID 2845354

IUPAC2-[4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol
SMILESCOc1cc(Br)c(CN2CCN(CCO)CC2)cc1OC
InChIInChI=1S/C15H23BrN2O3/c1-20-14-9-12(13(16)10-15(14)21-2)11-18-5-3-17(4-6-18)7-8-19/h9-10,19H,3-8,11H2,1-2H3
InChIKeyHCEXAFAZMHVVHI-UHFFFAOYSA-N
MW359.26 g/mol
LogP1.58
Rot. Bonds6

About 2-[4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol

2-[4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol (PubChem CID 2845354) has the molecular formula C15H23BrN2O3 and a molecular weight of 359.26 g/mol. Its IUPAC name is 2-[4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol
PubChem CID2845354
Molecular FormulaC15H23BrN2O3
Molecular Weight359.26 g/mol
Exact Mass358.09
IUPAC Name2-[4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol
SMILESCOc1cc(Br)c(CN2CCN(CCO)CC2)cc1OC
InChIInChI=1S/C15H23BrN2O3/c1-20-14-9-12(13(16)10-15(14)21-2)11-18-5-3-17(4-6-18)7-8-19/h9-10,19H,3-8,11H2,1-2H3
InChIKeyHCEXAFAZMHVVHI-UHFFFAOYSA-N
XLogP1.58
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-ethylpiperazine
CID 782375
1-benzyl-4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine
CID 1375737
2-[4-[(2-bromo-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 65327008
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 1375666
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N,4-dimethylpiperidin-4-amine
CID 115304079
2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol
CID 2223715
6-chlorohexyl 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carboxylate
CID 6734023
5-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60917244
1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine
CID 77082738
2-[4-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]ethanol
CID 15413989
1-[3-(2-bromo-5-ethoxy-4-methoxyphenyl)propyl]-4-methylpiperazine
CID 170863578
3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927353

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol (CID 2845354) is 2-[4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol is COc1cc(Br)c(CN2CCN(CCO)CC2)cc1OC.
What is the InChIKey of 2-[4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol?
The InChIKey is HCEXAFAZMHVVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O3/c1-20-14-9-12(13(16)10-15(14)21-2)11-18-5-3-17(4-6-18)7-8-19/h9-10,19H,3-8,11H2,1-2H3.
What are the key properties of 2-[4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol?
2-[4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol has a molecular weight of 359.26 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 2845354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).