1-(5-chloro-2-methyl-1,3-diazinan-4-yl)-2,2-dimethylpropan-1-one

C10H19ClN2O — CID 176832662

IUPAC1-(5-chloro-2-methyl-1,3-diazinan-4-yl)-2,2-dimethylpropan-1-one
SMILESCC1NCC(Cl)C(C(=O)C(C)(C)C)N1
InChIInChI=1S/C10H19ClN2O/c1-6-12-5-7(11)8(13-6)9(14)10(2,3)4/h6-8,12-13H,5H2,1-4H3
InChIKeyLPLQSLAAJVXQIL-UHFFFAOYSA-N
MW218.73 g/mol
LogP1.12
Rot. Bonds1

About 1-(5-chloro-2-methyl-1,3-diazinan-4-yl)-2,2-dimethylpropan-1-one

1-(5-chloro-2-methyl-1,3-diazinan-4-yl)-2,2-dimethylpropan-1-one (PubChem CID 176832662) has the molecular formula C10H19ClN2O and a molecular weight of 218.73 g/mol. Its IUPAC name is 1-(5-chloro-2-methyl-1,3-diazinan-4-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(5-chloro-2-methyl-1,3-diazinan-4-yl)-2,2-dimethylpropan-1-one
PubChem CID176832662
Molecular FormulaC10H19ClN2O
Molecular Weight218.73 g/mol
Exact Mass218.12
IUPAC Name1-(5-chloro-2-methyl-1,3-diazinan-4-yl)-2,2-dimethylpropan-1-one
SMILESCC1NCC(Cl)C(C(=O)C(C)(C)C)N1
InChIInChI=1S/C10H19ClN2O/c1-6-12-5-7(11)8(13-6)9(14)10(2,3)4/h6-8,12-13H,5H2,1-4H3
InChIKeyLPLQSLAAJVXQIL-UHFFFAOYSA-N
XLogP1.12
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.73
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-3-methylpiperidin-2-yl)-2,2-dimethylpropan-1-one
CID 176833201
1-(3,5-dimethylpiperazin-2-yl)-2,2-dimethylpropan-1-one
CID 176834143
1-(3-chloro-5-isocyanopiperidin-2-yl)-2,2-dimethylpropan-1-one
CID 176834157
2,2-dimethyl-1-(3-methylpiperidin-2-yl)propan-1-one
CID 176832528
1-[5-(difluoromethyl)-3,6-dimethylpiperazin-2-yl]-2,2-dimethylpropan-1-one
CID 176833958
2,2-dimethyl-1-[3-methyl-5-(trifluoromethoxy)piperidin-2-yl]propan-1-one
CID 176834152
3,3,3-trifluoro-1-(2-methylimidazolidin-4-yl)propan-1-one
CID 141111347
1-[3,6-dimethyl-5-(trifluoromethoxy)piperidin-2-yl]-2,2-dimethylpropan-1-one
CID 176833571
(2S,3R,4R)-4-chloro-3-hydroxypyrrolidine-2-carboxylic acid
CID 68541802
1-(5,6-dimethyldiazinan-4-yl)-2,2-dimethylpropan-1-one
CID 176833828
1-[2-(difluoromethyl)-1,3-diazinan-5-yl]-2,2-dimethylpropan-1-one
CID 176833352
1-(4-methoxypyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 116560655

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methyl-1,3-diazinan-4-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(5-chloro-2-methyl-1,3-diazinan-4-yl)-2,2-dimethylpropan-1-one (CID 176832662) is 1-(5-chloro-2-methyl-1,3-diazinan-4-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(5-chloro-2-methyl-1,3-diazinan-4-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(5-chloro-2-methyl-1,3-diazinan-4-yl)-2,2-dimethylpropan-1-one is CC1NCC(Cl)C(C(=O)C(C)(C)C)N1.
What is the InChIKey of 1-(5-chloro-2-methyl-1,3-diazinan-4-yl)-2,2-dimethylpropan-1-one?
The InChIKey is LPLQSLAAJVXQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClN2O/c1-6-12-5-7(11)8(13-6)9(14)10(2,3)4/h6-8,12-13H,5H2,1-4H3.
What are the key properties of 1-(5-chloro-2-methyl-1,3-diazinan-4-yl)-2,2-dimethylpropan-1-one?
1-(5-chloro-2-methyl-1,3-diazinan-4-yl)-2,2-dimethylpropan-1-one has a molecular weight of 218.73 g/mol, XLogP of 1.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methyl-1,3-diazinan-4-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 176832662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).