3-methyl-1-(methylamino)butan-2-one

C6H13NO — CID 22130554

IUPAC3-methyl-1-(methylamino)butan-2-one
SMILESCNCC(=O)C(C)C
InChIInChI=1S/C6H13NO/c1-5(2)6(8)4-7-3/h5,7H,4H2,1-3H3
InChIKeyOMWKPVQXGRTCLA-UHFFFAOYSA-N
MW115.18 g/mol
LogP0.43
Rot. Bonds3

About 3-methyl-1-(methylamino)butan-2-one

3-methyl-1-(methylamino)butan-2-one (PubChem CID 22130554) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is 3-methyl-1-(methylamino)butan-2-one.

Molecular Properties

Compound Name3-methyl-1-(methylamino)butan-2-one
PubChem CID22130554
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC Name3-methyl-1-(methylamino)butan-2-one
SMILESCNCC(=O)C(C)C
InChIInChI=1S/C6H13NO/c1-5(2)6(8)4-7-3/h5,7H,4H2,1-3H3
InChIKeyOMWKPVQXGRTCLA-UHFFFAOYSA-N
XLogP0.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(methylamino)butan-2-one?
The IUPAC name of 3-methyl-1-(methylamino)butan-2-one (CID 22130554) is 3-methyl-1-(methylamino)butan-2-one.
What is the SMILES notation for 3-methyl-1-(methylamino)butan-2-one?
The canonical SMILES for 3-methyl-1-(methylamino)butan-2-one is CNCC(=O)C(C)C.
What is the InChIKey of 3-methyl-1-(methylamino)butan-2-one?
The InChIKey is OMWKPVQXGRTCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO/c1-5(2)6(8)4-7-3/h5,7H,4H2,1-3H3.
What are the key properties of 3-methyl-1-(methylamino)butan-2-one?
3-methyl-1-(methylamino)butan-2-one has a molecular weight of 115.18 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(methylamino)butan-2-one is sourced from PubChem (CID 22130554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).