2-[[5-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol

C16H32N6O — CID 70705802

IUPAC2-[[5-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol
SMILESCN(CCO)Cc1nnc(C2CCN(CC(C)(C)N)CC2)n1C
InChIInChI=1S/C16H32N6O/c1-16(2,17)12-22-7-5-13(6-8-22)15-19-18-14(21(15)4)11-20(3)9-10-23/h13,23H,5-12,17H2,1-4H3
InChIKeyDAAJKXAYSAWCFX-UHFFFAOYSA-N
MW324.47 g/mol
LogP0.16
Rot. Bonds7

About 2-[[5-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol

2-[[5-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol (PubChem CID 70705802) has the molecular formula C16H32N6O and a molecular weight of 324.47 g/mol. Its IUPAC name is 2-[[5-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol.

Molecular Properties

Compound Name2-[[5-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol
PubChem CID70705802
Molecular FormulaC16H32N6O
Molecular Weight324.47 g/mol
Exact Mass324.26
IUPAC Name2-[[5-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol
SMILESCN(CCO)Cc1nnc(C2CCN(CC(C)(C)N)CC2)n1C
InChIInChI=1S/C16H32N6O/c1-16(2,17)12-22-7-5-13(6-8-22)15-19-18-14(21(15)4)11-20(3)9-10-23/h13,23H,5-12,17H2,1-4H3
InChIKeyDAAJKXAYSAWCFX-UHFFFAOYSA-N
XLogP0.16
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol?
The IUPAC name of 2-[[5-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol (CID 70705802) is 2-[[5-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol.
What is the SMILES notation for 2-[[5-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol?
The canonical SMILES for 2-[[5-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol is CN(CCO)Cc1nnc(C2CCN(CC(C)(C)N)CC2)n1C.
What is the InChIKey of 2-[[5-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol?
The InChIKey is DAAJKXAYSAWCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N6O/c1-16(2,17)12-22-7-5-13(6-8-22)15-19-18-14(21(15)4)11-20(3)9-10-23/h13,23H,5-12,17H2,1-4H3.
What are the key properties of 2-[[5-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol?
2-[[5-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol has a molecular weight of 324.47 g/mol, XLogP of 0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol is sourced from PubChem (CID 70705802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).