1-(butylideneamino)butan-2-one

C8H15NO — CID 148750295

IUPAC1-(butylideneamino)butan-2-one
SMILESCCC/C=N/CC(=O)CC
InChIInChI=1S/C8H15NO/c1-3-5-6-9-7-8(10)4-2/h6H,3-5,7H2,1-2H3/b9-6+
InChIKeyYZHHJQIWQSSGDJ-RMKNXTFCSA-N
MW141.21 g/mol
LogP1.84
Rot. Bonds5

About 1-(butylideneamino)butan-2-one

1-(butylideneamino)butan-2-one (PubChem CID 148750295) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is 1-(butylideneamino)butan-2-one.

Molecular Properties

Compound Name1-(butylideneamino)butan-2-one
PubChem CID148750295
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name1-(butylideneamino)butan-2-one
SMILESCCC/C=N/CC(=O)CC
InChIInChI=1S/C8H15NO/c1-3-5-6-9-7-8(10)4-2/h6H,3-5,7H2,1-2H3/b9-6+
InChIKeyYZHHJQIWQSSGDJ-RMKNXTFCSA-N
XLogP1.84
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 51.84
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 1-(butylideneamino)butan-2-one?
The IUPAC name of 1-(butylideneamino)butan-2-one (CID 148750295) is 1-(butylideneamino)butan-2-one.
What is the SMILES notation for 1-(butylideneamino)butan-2-one?
The canonical SMILES for 1-(butylideneamino)butan-2-one is CCC/C=N/CC(=O)CC.
What is the InChIKey of 1-(butylideneamino)butan-2-one?
The InChIKey is YZHHJQIWQSSGDJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H15NO/c1-3-5-6-9-7-8(10)4-2/h6H,3-5,7H2,1-2H3/b9-6+.
What are the key properties of 1-(butylideneamino)butan-2-one?
1-(butylideneamino)butan-2-one has a molecular weight of 141.21 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylideneamino)butan-2-one is sourced from PubChem (CID 148750295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).