1-(butan-2-ylamino)but-3-yn-2-one

C8H13NO — CID 116556183

IUPAC1-(butan-2-ylamino)but-3-yn-2-one
SMILESC#CC(=O)CNC(C)CC
InChIInChI=1S/C8H13NO/c1-4-7(3)9-6-8(10)5-2/h2,7,9H,4,6H2,1,3H3
InChIKeyOZBAIXYTLMCZHG-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.58
Rot. Bonds4

About 1-(butan-2-ylamino)but-3-yn-2-one

1-(butan-2-ylamino)but-3-yn-2-one (PubChem CID 116556183) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 1-(butan-2-ylamino)but-3-yn-2-one.

Molecular Properties

Compound Name1-(butan-2-ylamino)but-3-yn-2-one
PubChem CID116556183
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name1-(butan-2-ylamino)but-3-yn-2-one
SMILESC#CC(=O)CNC(C)CC
InChIInChI=1S/C8H13NO/c1-4-7(3)9-6-8(10)5-2/h2,7,9H,4,6H2,1,3H3
InChIKeyOZBAIXYTLMCZHG-UHFFFAOYSA-N
XLogP0.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(ethylamino)hex-1-yn-3-one
CID 116566739
2-[[(2S)-butan-2-yl]amino]-N-[2-[[2-[[(2R)-butan-2-yl]amino]acetyl]amino]ethyl]acetamide
CID 26058062
2-[[(2S)-butan-2-yl]amino]-N,N-dimethylacetamide
CID 28565761
2-(butan-2-ylamino)-N-cyanoacetamide
CID 79194895
1-(azocan-1-yl)-2-(butan-2-ylamino)ethanone
CID 60671529
2-(butan-2-ylamino)-1-cyclobutylethanone
CID 116556299
1-(butan-2-ylamino)-4-methylpent-4-en-2-one
CID 116556260
(butan-2-ylamino)methanol;ethane
CID 143420847
3,4-diamino-1-(butan-2-ylamino)butan-2-one
CID 163702186
2-(butan-2-ylamino)-N-(2-methylbutyl)acetamide
CID 62691817
1-(butan-2-ylamino)-3-ethyl-3,4-dimethylpentan-2-one
CID 118265066
1-(butan-2-ylamino)-5,5-dimethylhexan-2-one
CID 116556077

Frequently Asked Questions

What is the IUPAC name of 1-(butan-2-ylamino)but-3-yn-2-one?
The IUPAC name of 1-(butan-2-ylamino)but-3-yn-2-one (CID 116556183) is 1-(butan-2-ylamino)but-3-yn-2-one.
What is the SMILES notation for 1-(butan-2-ylamino)but-3-yn-2-one?
The canonical SMILES for 1-(butan-2-ylamino)but-3-yn-2-one is C#CC(=O)CNC(C)CC.
What is the InChIKey of 1-(butan-2-ylamino)but-3-yn-2-one?
The InChIKey is OZBAIXYTLMCZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-4-7(3)9-6-8(10)5-2/h2,7,9H,4,6H2,1,3H3.
What are the key properties of 1-(butan-2-ylamino)but-3-yn-2-one?
1-(butan-2-ylamino)but-3-yn-2-one has a molecular weight of 139.20 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butan-2-ylamino)but-3-yn-2-one is sourced from PubChem (CID 116556183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).