5-(tert-butylamino)pent-1-en-3-one

C9H17NO — CID 116557902

IUPAC5-(tert-butylamino)pent-1-en-3-one
SMILESC=CC(=O)CCNC(C)(C)C
InChIInChI=1S/C9H17NO/c1-5-8(11)6-7-10-9(2,3)4/h5,10H,1,6-7H2,2-4H3
InChIKeyKFNOHRAFFNDTKQ-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.52
Rot. Bonds4

About 5-(tert-butylamino)pent-1-en-3-one

5-(tert-butylamino)pent-1-en-3-one (PubChem CID 116557902) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 5-(tert-butylamino)pent-1-en-3-one.

Molecular Properties

Compound Name5-(tert-butylamino)pent-1-en-3-one
PubChem CID116557902
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name5-(tert-butylamino)pent-1-en-3-one
SMILESC=CC(=O)CCNC(C)(C)C
InChIInChI=1S/C9H17NO/c1-5-8(11)6-7-10-9(2,3)4/h5,10H,1,6-7H2,2-4H3
InChIKeyKFNOHRAFFNDTKQ-UHFFFAOYSA-N
XLogP1.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(tert-butylamino)hex-5-yn-3-one
CID 116557807
3-(tert-butylamino)-N-cyclopentyl-N-prop-2-enylpropanamide
CID 54872939
1-(tert-butylamino)-5-methylhexan-3-one
CID 116557850
N-butan-2-yl-3-(tert-butylamino)-N-methylpropanamide
CID 60849883
1-N,3-N,5-N-tris(3-oxopent-4-enyl)benzene-1,3,5-tricarboxamide
CID 91050518
4-(tert-butylamino)butanoyl iodide
CID 126602770
1,3-bis(4-oxohex-5-enyl)urea
CID 162231013
N-ethyl-4-oxohex-5-enamide
CID 147279818
N-tert-butyl-2-methylidenebut-3-en-1-amine
CID 123407105
3,3-dimethylbutyl 3-(tert-butylamino)propanoate
CID 66224635
1-(4-acetylpiperazin-1-yl)-3-(tert-butylamino)propan-1-one
CID 60894223
tert-butyl N-[3-(tert-butylamino)propanoyl]carbamate
CID 87756402

Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylamino)pent-1-en-3-one?
The IUPAC name of 5-(tert-butylamino)pent-1-en-3-one (CID 116557902) is 5-(tert-butylamino)pent-1-en-3-one.
What is the SMILES notation for 5-(tert-butylamino)pent-1-en-3-one?
The canonical SMILES for 5-(tert-butylamino)pent-1-en-3-one is C=CC(=O)CCNC(C)(C)C.
What is the InChIKey of 5-(tert-butylamino)pent-1-en-3-one?
The InChIKey is KFNOHRAFFNDTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-5-8(11)6-7-10-9(2,3)4/h5,10H,1,6-7H2,2-4H3.
What are the key properties of 5-(tert-butylamino)pent-1-en-3-one?
5-(tert-butylamino)pent-1-en-3-one has a molecular weight of 155.24 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylamino)pent-1-en-3-one is sourced from PubChem (CID 116557902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).