1-[1-(2,6-difluorophenyl)ethyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol

C17H27F2N3O — CID 111106058

IUPAC1-[1-(2,6-difluorophenyl)ethyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCC(c1c(F)cccc1F)N(C)CC(O)CN1CCN(C)CC1
InChIInChI=1S/C17H27F2N3O/c1-13(17-15(18)5-4-6-16(17)19)21(3)11-14(23)12-22-9-7-20(2)8-10-22/h4-6,13-14,23H,7-12H2,1-3H3
InChIKeyZWWQPMFKPPWCHE-UHFFFAOYSA-N
MW327.42 g/mol
LogP1.57
Rot. Bonds6

About 1-[1-(2,6-difluorophenyl)ethyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol

1-[1-(2,6-difluorophenyl)ethyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol (PubChem CID 111106058) has the molecular formula C17H27F2N3O and a molecular weight of 327.42 g/mol. Its IUPAC name is 1-[1-(2,6-difluorophenyl)ethyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[1-(2,6-difluorophenyl)ethyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol
PubChem CID111106058
Molecular FormulaC17H27F2N3O
Molecular Weight327.42 g/mol
Exact Mass327.21
IUPAC Name1-[1-(2,6-difluorophenyl)ethyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCC(c1c(F)cccc1F)N(C)CC(O)CN1CCN(C)CC1
InChIInChI=1S/C17H27F2N3O/c1-13(17-15(18)5-4-6-16(17)19)21(3)11-14(23)12-22-9-7-20(2)8-10-22/h4-6,13-14,23H,7-12H2,1-3H3
InChIKeyZWWQPMFKPPWCHE-UHFFFAOYSA-N
XLogP1.57
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-fluoro-6-[[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-methylamino]phenyl]ethanone
CID 86818346
1-[(3,4-difluorophenyl)methyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 111105875
1-(2,6-difluorophenyl)-N-methyl-N-(2-piperazin-1-ylethyl)ethanamine
CID 63267675
1-(4-methylpiperazin-1-yl)-3-[methyl-(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propan-2-ol
CID 133372632
1-(2,6-difluorophenyl)-2-[4-(1-sulfanylethyl)piperazin-1-yl]ethanol
CID 126759659
1-[1-(2,6-difluorophenyl)ethyl-methylamino]-2-methylpropan-2-ol
CID 110932600
(1R)-1-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 63371574
1-[(2-fluorophenyl)methyl-methylamino]-3-piperazin-1-ylpropan-2-ol
CID 65449817
1-(4-methylpiperazin-1-yl)-3-phenylpropan-2-ol
CID 59799485
3-(3,5-difluorophenyl)-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea
CID 95636392
1-[(2-fluorophenyl)methyl-methylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 110904922
1-(2,6-difluorophenyl)-2-[4-(1-methoxypropan-2-yl)piperazin-1-yl]ethanol
CID 111543382

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,6-difluorophenyl)ethyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-[1-(2,6-difluorophenyl)ethyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol (CID 111106058) is 1-[1-(2,6-difluorophenyl)ethyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[1-(2,6-difluorophenyl)ethyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-[1-(2,6-difluorophenyl)ethyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol is CC(c1c(F)cccc1F)N(C)CC(O)CN1CCN(C)CC1.
What is the InChIKey of 1-[1-(2,6-difluorophenyl)ethyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The InChIKey is ZWWQPMFKPPWCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2N3O/c1-13(17-15(18)5-4-6-16(17)19)21(3)11-14(23)12-22-9-7-20(2)8-10-22/h4-6,13-14,23H,7-12H2,1-3H3.
What are the key properties of 1-[1-(2,6-difluorophenyl)ethyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol?
1-[1-(2,6-difluorophenyl)ethyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol has a molecular weight of 327.42 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,6-difluorophenyl)ethyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 111106058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).