2-methyl-1-[6-(2-methylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one

C13H24N2O — CID 176742123

IUPAC2-methyl-1-[6-(2-methylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one
SMILESCC(C)CN1C2CC1CN(C(=O)C(C)C)C2
InChIInChI=1S/C13H24N2O/c1-9(2)6-15-11-5-12(15)8-14(7-11)13(16)10(3)4/h9-12H,5-8H2,1-4H3
InChIKeyNBMJPXZOWXWUNM-UHFFFAOYSA-N
MW224.35 g/mol
LogP1.58
Rot. Bonds3

About 2-methyl-1-[6-(2-methylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one

2-methyl-1-[6-(2-methylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one (PubChem CID 176742123) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 2-methyl-1-[6-(2-methylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[6-(2-methylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one
PubChem CID176742123
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name2-methyl-1-[6-(2-methylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one
SMILESCC(C)CN1C2CC1CN(C(=O)C(C)C)C2
InChIInChI=1S/C13H24N2O/c1-9(2)6-15-11-5-12(15)8-14(7-11)13(16)10(3)4/h9-12H,5-8H2,1-4H3
InChIKeyNBMJPXZOWXWUNM-UHFFFAOYSA-N
XLogP1.58
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 58912894
1-[(7R,8aR)-7-hydroxy-1'-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one
CID 125417519
1-(3-fluoroazetidin-1-yl)-2-methylpropan-1-one
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1-[(3aR,6aS)-2-methanidyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylpropan-1-one
CID 59704533
1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]hexan-1-one
CID 170268562
ethane;1-[(1S,5R)-8-(2-methylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pentan-1-one
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6-(2-methylpropyl)-3-propan-2-yl-6-azabicyclo[3.1.1]heptane
CID 174322129
1-(2,6-dimethylthiomorpholin-4-yl)-2-methylpropan-1-one
CID 64593407
1-(3-hydroxy-5-methylpiperidin-1-yl)-2-methylpropan-1-one
CID 130871830
2-methyl-1-[1'-(2-methylpropyl)spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-8-yl]propan-1-one
CID 162827915
1-(3-hydroxy-4-methylpyrrolidin-1-yl)-2-methylpropan-1-one
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1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-2-methylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[6-(2-methylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[6-(2-methylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one (CID 176742123) is 2-methyl-1-[6-(2-methylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[6-(2-methylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[6-(2-methylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one is CC(C)CN1C2CC1CN(C(=O)C(C)C)C2.
What is the InChIKey of 2-methyl-1-[6-(2-methylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one?
The InChIKey is NBMJPXZOWXWUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-9(2)6-15-11-5-12(15)8-14(7-11)13(16)10(3)4/h9-12H,5-8H2,1-4H3.
What are the key properties of 2-methyl-1-[6-(2-methylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one?
2-methyl-1-[6-(2-methylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one has a molecular weight of 224.35 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[6-(2-methylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one is sourced from PubChem (CID 176742123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).