3-methyl-1-(propan-2-ylideneamino)butan-2-one

C8H15NO — CID 161356194

IUPAC3-methyl-1-(propan-2-ylideneamino)butan-2-one
SMILESCC(C)=NCC(=O)C(C)C
InChIInChI=1S/C8H15NO/c1-6(2)8(10)5-9-7(3)4/h6H,5H2,1-4H3
InChIKeyAZEAUWTUDSEUSJ-UHFFFAOYSA-N
MW141.21 g/mol
LogP1.69
Rot. Bonds3

About 3-methyl-1-(propan-2-ylideneamino)butan-2-one

3-methyl-1-(propan-2-ylideneamino)butan-2-one (PubChem CID 161356194) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is 3-methyl-1-(propan-2-ylideneamino)butan-2-one.

Molecular Properties

Compound Name3-methyl-1-(propan-2-ylideneamino)butan-2-one
PubChem CID161356194
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name3-methyl-1-(propan-2-ylideneamino)butan-2-one
SMILESCC(C)=NCC(=O)C(C)C
InChIInChI=1S/C8H15NO/c1-6(2)8(10)5-9-7(3)4/h6H,5H2,1-4H3
InChIKeyAZEAUWTUDSEUSJ-UHFFFAOYSA-N
XLogP1.69
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(propan-2-ylideneamino)butan-2-one?
The IUPAC name of 3-methyl-1-(propan-2-ylideneamino)butan-2-one (CID 161356194) is 3-methyl-1-(propan-2-ylideneamino)butan-2-one.
What is the SMILES notation for 3-methyl-1-(propan-2-ylideneamino)butan-2-one?
The canonical SMILES for 3-methyl-1-(propan-2-ylideneamino)butan-2-one is CC(C)=NCC(=O)C(C)C.
What is the InChIKey of 3-methyl-1-(propan-2-ylideneamino)butan-2-one?
The InChIKey is AZEAUWTUDSEUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO/c1-6(2)8(10)5-9-7(3)4/h6H,5H2,1-4H3.
What are the key properties of 3-methyl-1-(propan-2-ylideneamino)butan-2-one?
3-methyl-1-(propan-2-ylideneamino)butan-2-one has a molecular weight of 141.21 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(propan-2-ylideneamino)butan-2-one is sourced from PubChem (CID 161356194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).