1-(butylamino)-3-methylbut-3-en-2-one

C9H17NO — CID 123346111

IUPAC1-(butylamino)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)CNCCCC
InChIInChI=1S/C9H17NO/c1-4-5-6-10-7-9(11)8(2)3/h10H,2,4-7H2,1,3H3
InChIKeyMDVXUJZMQWWLQA-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.52
Rot. Bonds6

About 1-(butylamino)-3-methylbut-3-en-2-one

1-(butylamino)-3-methylbut-3-en-2-one (PubChem CID 123346111) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 1-(butylamino)-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-(butylamino)-3-methylbut-3-en-2-one
PubChem CID123346111
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name1-(butylamino)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)CNCCCC
InChIInChI=1S/C9H17NO/c1-4-5-6-10-7-9(11)8(2)3/h10H,2,4-7H2,1,3H3
InChIKeyMDVXUJZMQWWLQA-UHFFFAOYSA-N
XLogP1.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium chloride
CID 86692169
Methacryl aminopropyltrimethylammonium chloride
CID 87310070
1-[(1-Fluoro-2-methylpropyl)amino]-3-methylbut-3-en-2-one
CID 155037248
Methacryloylmethyl allylamine
CID 116589756
3-Methyl-1-(2,2,2-trifluoroethylamino)but-3-en-2-one
CID 116588575
1-(Diethylamino)-3-methylbut-3-en-2-one
CID 19599009
Trimethyl-(3-methyl-2-oxobut-3-enyl)azanium
CID 20231508
5-(Ethylamino)-2-methylpent-1-en-3-one
CID 22082149
3-Methyl-1-(propylamino)but-3-en-2-one
CID 54363141
3-Methyl-1-piperazin-1-ylbut-3-en-2-one
CID 66808190
1-(1,4-Diazepan-1-yl)-3-methylbut-3-en-2-one
CID 69908644
Ethyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium
CID 86692170

Frequently Asked Questions

What is the IUPAC name of 1-(butylamino)-3-methylbut-3-en-2-one?
The IUPAC name of 1-(butylamino)-3-methylbut-3-en-2-one (CID 123346111) is 1-(butylamino)-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-(butylamino)-3-methylbut-3-en-2-one?
The canonical SMILES for 1-(butylamino)-3-methylbut-3-en-2-one is C=C(C)C(=O)CNCCCC.
What is the InChIKey of 1-(butylamino)-3-methylbut-3-en-2-one?
The InChIKey is MDVXUJZMQWWLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-4-5-6-10-7-9(11)8(2)3/h10H,2,4-7H2,1,3H3.
What are the key properties of 1-(butylamino)-3-methylbut-3-en-2-one?
1-(butylamino)-3-methylbut-3-en-2-one has a molecular weight of 155.24 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylamino)-3-methylbut-3-en-2-one is sourced from PubChem (CID 123346111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).