2,4,6-tribromo-3-[3-(4-methylpiperazin-1-yl)propyl]phenol

C14H19Br3N2O — CID 170862881

IUPAC2,4,6-tribromo-3-[3-(4-methylpiperazin-1-yl)propyl]phenol
SMILESCN1CCN(CCCc2c(Br)cc(Br)c(O)c2Br)CC1
InChIInChI=1S/C14H19Br3N2O/c1-18-5-7-19(8-6-18)4-2-3-10-11(15)9-12(16)14(20)13(10)17/h9,20H,2-8H2,1H3
InChIKeyLHGYZOPZRJETAT-UHFFFAOYSA-N
MW471.03 g/mol
LogP3.86
Rot. Bonds4

About 2,4,6-tribromo-3-[3-(4-methylpiperazin-1-yl)propyl]phenol

2,4,6-tribromo-3-[3-(4-methylpiperazin-1-yl)propyl]phenol (PubChem CID 170862881) has the molecular formula C14H19Br3N2O and a molecular weight of 471.03 g/mol. Its IUPAC name is 2,4,6-tribromo-3-[3-(4-methylpiperazin-1-yl)propyl]phenol.

Molecular Properties

Compound Name2,4,6-tribromo-3-[3-(4-methylpiperazin-1-yl)propyl]phenol
PubChem CID170862881
Molecular FormulaC14H19Br3N2O
Molecular Weight471.03 g/mol
Exact Mass467.90
IUPAC Name2,4,6-tribromo-3-[3-(4-methylpiperazin-1-yl)propyl]phenol
SMILESCN1CCN(CCCc2c(Br)cc(Br)c(O)c2Br)CC1
InChIInChI=1S/C14H19Br3N2O/c1-18-5-7-19(8-6-18)4-2-3-10-11(15)9-12(16)14(20)13(10)17/h9,20H,2-8H2,1H3
InChIKeyLHGYZOPZRJETAT-UHFFFAOYSA-N
XLogP3.86
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.03
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-chloro-6-[3-(4-methylpiperazin-1-yl)propyl]phenol
CID 170862555
2-bromo-6-[3-(4-methylpiperazin-1-yl)propyl]-4-nitrophenol
CID 170862554
4-methyl-2,6-bis[3-(4-methylpiperazin-1-yl)propyl]phenol
CID 170862381
1-[3-(4,5-dibromo-1H-pyrrol-2-yl)propyl]-4-methylpiperazine
CID 170864182
4-[3-(4-methylpiperazin-1-yl)propyl]-2,6-di(propan-2-yl)phenol
CID 170862664
4-bromo-2-[3-(4-methylpiperazin-1-yl)propyl]phenol
CID 170862276
3,4-difluoro-2-[3-(4-methylpiperazin-1-yl)propyl]phenol
CID 170862998
1-[3-(2,6-dimethoxy-4-methylphenyl)propyl]-4-methylpiperazine
CID 170862913
1-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-4-methylpiperazine
CID 170862894
1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine
CID 170862685
2,6-dibromo-4-(3-morpholin-4-ylpropyl)phenol
CID 170869303
1-methyl-4-[3-[2,3,5-trimethyl-6-[2-(2,4,6-trimethylphenyl)ethyl]phenyl]propyl]piperazine
CID 170862633

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tribromo-3-[3-(4-methylpiperazin-1-yl)propyl]phenol?
The IUPAC name of 2,4,6-tribromo-3-[3-(4-methylpiperazin-1-yl)propyl]phenol (CID 170862881) is 2,4,6-tribromo-3-[3-(4-methylpiperazin-1-yl)propyl]phenol.
What is the SMILES notation for 2,4,6-tribromo-3-[3-(4-methylpiperazin-1-yl)propyl]phenol?
The canonical SMILES for 2,4,6-tribromo-3-[3-(4-methylpiperazin-1-yl)propyl]phenol is CN1CCN(CCCc2c(Br)cc(Br)c(O)c2Br)CC1.
What is the InChIKey of 2,4,6-tribromo-3-[3-(4-methylpiperazin-1-yl)propyl]phenol?
The InChIKey is LHGYZOPZRJETAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br3N2O/c1-18-5-7-19(8-6-18)4-2-3-10-11(15)9-12(16)14(20)13(10)17/h9,20H,2-8H2,1H3.
What are the key properties of 2,4,6-tribromo-3-[3-(4-methylpiperazin-1-yl)propyl]phenol?
2,4,6-tribromo-3-[3-(4-methylpiperazin-1-yl)propyl]phenol has a molecular weight of 471.03 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tribromo-3-[3-(4-methylpiperazin-1-yl)propyl]phenol is sourced from PubChem (CID 170862881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).