1-[4-[[2-(aminomethyl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-2-ol

C16H26FN3O — CID 64768732

IUPAC1-[4-[[2-(aminomethyl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CN1CCN(Cc2cc(F)ccc2CN)CC1
InChIInChI=1S/C16H26FN3O/c1-16(2,21)12-20-7-5-19(6-8-20)11-14-9-15(17)4-3-13(14)10-18/h3-4,9,21H,5-8,10-12,18H2,1-2H3
InChIKeyVADDTIXGAWDJEI-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.17
Rot. Bonds5

About 1-[4-[[2-(aminomethyl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-2-ol

1-[4-[[2-(aminomethyl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-2-ol (PubChem CID 64768732) has the molecular formula C16H26FN3O and a molecular weight of 295.40 g/mol. Its IUPAC name is 1-[4-[[2-(aminomethyl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[[2-(aminomethyl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-2-ol
PubChem CID64768732
Molecular FormulaC16H26FN3O
Molecular Weight295.40 g/mol
Exact Mass295.21
IUPAC Name1-[4-[[2-(aminomethyl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CN1CCN(Cc2cc(F)ccc2CN)CC1
InChIInChI=1S/C16H26FN3O/c1-16(2,21)12-20-7-5-19(6-8-20)11-14-9-15(17)4-3-13(14)10-18/h3-4,9,21H,5-8,10-12,18H2,1-2H3
InChIKeyVADDTIXGAWDJEI-UHFFFAOYSA-N
XLogP1.17
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(aminomethyl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[[2-(aminomethyl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-2-ol (CID 64768732) is 1-[4-[[2-(aminomethyl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[[2-(aminomethyl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[[2-(aminomethyl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-2-ol is CC(C)(O)CN1CCN(Cc2cc(F)ccc2CN)CC1.
What is the InChIKey of 1-[4-[[2-(aminomethyl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-2-ol?
The InChIKey is VADDTIXGAWDJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3O/c1-16(2,21)12-20-7-5-19(6-8-20)11-14-9-15(17)4-3-13(14)10-18/h3-4,9,21H,5-8,10-12,18H2,1-2H3.
What are the key properties of 1-[4-[[2-(aminomethyl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-2-ol?
1-[4-[[2-(aminomethyl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-2-ol has a molecular weight of 295.40 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(aminomethyl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 64768732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).