1-(aziridin-1-yl)-2,3-dimethylbutan-1-one

C8H15NO — CID 126991389

IUPAC1-(aziridin-1-yl)-2,3-dimethylbutan-1-one
SMILESCC(C)C(C)C(=O)N1CC1
InChIInChI=1S/C8H15NO/c1-6(2)7(3)8(10)9-4-5-9/h6-7H,4-5H2,1-3H3
InChIKeyJPDRSBIYOIJINB-UHFFFAOYSA-N
MW141.21 g/mol
LogP1.12
Rot. Bonds2

About 1-(aziridin-1-yl)-2,3-dimethylbutan-1-one

1-(aziridin-1-yl)-2,3-dimethylbutan-1-one (PubChem CID 126991389) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is 1-(aziridin-1-yl)-2,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(aziridin-1-yl)-2,3-dimethylbutan-1-one
PubChem CID126991389
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name1-(aziridin-1-yl)-2,3-dimethylbutan-1-one
SMILESCC(C)C(C)C(=O)N1CC1
InChIInChI=1S/C8H15NO/c1-6(2)7(3)8(10)9-4-5-9/h6-7H,4-5H2,1-3H3
InChIKeyJPDRSBIYOIJINB-UHFFFAOYSA-N
XLogP1.12
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 176724089
1-[(3S)-3-hydroxypiperidin-1-yl]-2,3-dimethylbutan-1-one
CID 107224947
1-(4-hydroxy-4-methylazepan-1-yl)-2,3-dimethylbutan-1-one
CID 107406135
1-(2,3-dimethylbutanoyl)-3-hydroxyazetidine-3-carboxylic acid
CID 154842925
3-amino-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride
CID 120502801
1-(3-hydroxy-4-methylpyrrolidin-1-yl)-2,3-dimethylbutan-1-one
CID 131052536
1-(aziridin-1-yl)-2-methylbutan-1-one
CID 131176339
2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
CID 3485569
2,3-dimethyl-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119488190
4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxylic acid
CID 141387551
2-hydroxy-3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 134435805
1-(2,7-diazaspiro[3.5]nonan-2-yl)-2,3-dimethylbutan-1-one
CID 165439603

Frequently Asked Questions

What is the IUPAC name of 1-(aziridin-1-yl)-2,3-dimethylbutan-1-one?
The IUPAC name of 1-(aziridin-1-yl)-2,3-dimethylbutan-1-one (CID 126991389) is 1-(aziridin-1-yl)-2,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(aziridin-1-yl)-2,3-dimethylbutan-1-one?
The canonical SMILES for 1-(aziridin-1-yl)-2,3-dimethylbutan-1-one is CC(C)C(C)C(=O)N1CC1.
What is the InChIKey of 1-(aziridin-1-yl)-2,3-dimethylbutan-1-one?
The InChIKey is JPDRSBIYOIJINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO/c1-6(2)7(3)8(10)9-4-5-9/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-(aziridin-1-yl)-2,3-dimethylbutan-1-one?
1-(aziridin-1-yl)-2,3-dimethylbutan-1-one has a molecular weight of 141.21 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aziridin-1-yl)-2,3-dimethylbutan-1-one is sourced from PubChem (CID 126991389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).