3-[[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-2-chlorophenol

C21H26BrClFN3O — CID 167939551

IUPAC3-[[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-2-chlorophenol
SMILESCN1CCN(CCN(Cc2ccc(Br)cc2F)Cc2cccc(O)c2Cl)CC1
InChIInChI=1S/C21H26BrClFN3O/c1-25-7-9-26(10-8-25)11-12-27(14-16-5-6-18(22)13-19(16)24)15-17-3-2-4-20(28)21(17)23/h2-6,13,28H,7-12,14-15H2,1H3
InChIKeyDYPGTSLGTWFOLG-UHFFFAOYSA-N
MW470.81 g/mol
LogP4.20
Rot. Bonds7

About 3-[[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-2-chlorophenol

3-[[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-2-chlorophenol (PubChem CID 167939551) has the molecular formula C21H26BrClFN3O and a molecular weight of 470.81 g/mol. Its IUPAC name is 3-[[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-2-chlorophenol.

Molecular Properties

Compound Name3-[[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-2-chlorophenol
PubChem CID167939551
Molecular FormulaC21H26BrClFN3O
Molecular Weight470.81 g/mol
Exact Mass469.09
IUPAC Name3-[[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-2-chlorophenol
SMILESCN1CCN(CCN(Cc2ccc(Br)cc2F)Cc2cccc(O)c2Cl)CC1
InChIInChI=1S/C21H26BrClFN3O/c1-25-7-9-26(10-8-25)11-12-27(14-16-5-6-18(22)13-19(16)24)15-17-3-2-4-20(28)21(17)23/h2-6,13,28H,7-12,14-15H2,1H3
InChIKeyDYPGTSLGTWFOLG-UHFFFAOYSA-N
XLogP4.20
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.81
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-2-chlorophenol with MolForge

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Related Compounds

trans-(1R,2R)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclopropane-1-carboxamide
CID 95767164
4-bromo-2-[3-(4-methylpiperazin-1-yl)propyl]phenol
CID 170862276
N-[(4-bromo-2-fluorophenyl)methyl]-N-methyl-1-(1-methylpiperidin-4-yl)methanamine
CID 55173452
3-[[(4-bromo-2-fluorophenyl)methyl-propylamino]methyl]aniline
CID 43459778
4-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenol
CID 82979704
N-[(4-bromo-2-fluorophenyl)methyl]-2-chloro-N-methylethanamine
CID 63386609
4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 46840105
(4-bromo-2-fluorophenyl)-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24725495
3-[[(4-bromo-2-fluorophenyl)methyl-ethylamino]methyl]aniline
CID 43459143
2-[[2-(4-methylpiperazin-1-yl)ethyl-propylamino]methyl]aniline
CID 82888255
5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol
CID 118140549
N'-[(4-bromo-2-fluorophenyl)methyl]-N'-butylethane-1,2-diamine
CID 55003142

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-2-chlorophenol?
The IUPAC name of 3-[[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-2-chlorophenol (CID 167939551) is 3-[[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-2-chlorophenol.
What is the SMILES notation for 3-[[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-2-chlorophenol?
The canonical SMILES for 3-[[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-2-chlorophenol is CN1CCN(CCN(Cc2ccc(Br)cc2F)Cc2cccc(O)c2Cl)CC1.
What is the InChIKey of 3-[[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-2-chlorophenol?
The InChIKey is DYPGTSLGTWFOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrClFN3O/c1-25-7-9-26(10-8-25)11-12-27(14-16-5-6-18(22)13-19(16)24)15-17-3-2-4-20(28)21(17)23/h2-6,13,28H,7-12,14-15H2,1H3.
What are the key properties of 3-[[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-2-chlorophenol?
3-[[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-2-chlorophenol has a molecular weight of 470.81 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]-2-chlorophenol is sourced from PubChem (CID 167939551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).