3,3-dimethyl-5-[methyl-[[1-(2-methylpropyl)triazol-4-yl]methyl]amino]pentan-2-one

C15H28N4O — CID 170303022

IUPAC3,3-dimethyl-5-[methyl-[[1-(2-methylpropyl)triazol-4-yl]methyl]amino]pentan-2-one
SMILESCC(=O)C(C)(C)CCN(C)Cc1cn(CC(C)C)nn1
InChIInChI=1S/C15H28N4O/c1-12(2)9-19-11-14(16-17-19)10-18(6)8-7-15(4,5)13(3)20/h11-12H,7-10H2,1-6H3
InChIKeyQRAIYIQLJOPDPY-UHFFFAOYSA-N
MW280.42 g/mol
LogP2.37
Rot. Bonds8

About 3,3-dimethyl-5-[methyl-[[1-(2-methylpropyl)triazol-4-yl]methyl]amino]pentan-2-one

3,3-dimethyl-5-[methyl-[[1-(2-methylpropyl)triazol-4-yl]methyl]amino]pentan-2-one (PubChem CID 170303022) has the molecular formula C15H28N4O and a molecular weight of 280.42 g/mol. Its IUPAC name is 3,3-dimethyl-5-[methyl-[[1-(2-methylpropyl)triazol-4-yl]methyl]amino]pentan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-5-[methyl-[[1-(2-methylpropyl)triazol-4-yl]methyl]amino]pentan-2-one
PubChem CID170303022
Molecular FormulaC15H28N4O
Molecular Weight280.42 g/mol
Exact Mass280.23
IUPAC Name3,3-dimethyl-5-[methyl-[[1-(2-methylpropyl)triazol-4-yl]methyl]amino]pentan-2-one
SMILESCC(=O)C(C)(C)CCN(C)Cc1cn(CC(C)C)nn1
InChIInChI=1S/C15H28N4O/c1-12(2)9-19-11-14(16-17-19)10-18(6)8-7-15(4,5)13(3)20/h11-12H,7-10H2,1-6H3
InChIKeyQRAIYIQLJOPDPY-UHFFFAOYSA-N
XLogP2.37
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[methyl-[[1-(2-methylpropyl)triazol-4-yl]methyl]amino]pentan-2-one?
The IUPAC name of 3,3-dimethyl-5-[methyl-[[1-(2-methylpropyl)triazol-4-yl]methyl]amino]pentan-2-one (CID 170303022) is 3,3-dimethyl-5-[methyl-[[1-(2-methylpropyl)triazol-4-yl]methyl]amino]pentan-2-one.
What is the SMILES notation for 3,3-dimethyl-5-[methyl-[[1-(2-methylpropyl)triazol-4-yl]methyl]amino]pentan-2-one?
The canonical SMILES for 3,3-dimethyl-5-[methyl-[[1-(2-methylpropyl)triazol-4-yl]methyl]amino]pentan-2-one is CC(=O)C(C)(C)CCN(C)Cc1cn(CC(C)C)nn1.
What is the InChIKey of 3,3-dimethyl-5-[methyl-[[1-(2-methylpropyl)triazol-4-yl]methyl]amino]pentan-2-one?
The InChIKey is QRAIYIQLJOPDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O/c1-12(2)9-19-11-14(16-17-19)10-18(6)8-7-15(4,5)13(3)20/h11-12H,7-10H2,1-6H3.
What are the key properties of 3,3-dimethyl-5-[methyl-[[1-(2-methylpropyl)triazol-4-yl]methyl]amino]pentan-2-one?
3,3-dimethyl-5-[methyl-[[1-(2-methylpropyl)triazol-4-yl]methyl]amino]pentan-2-one has a molecular weight of 280.42 g/mol, XLogP of 2.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[methyl-[[1-(2-methylpropyl)triazol-4-yl]methyl]amino]pentan-2-one is sourced from PubChem (CID 170303022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).