4-(tert-butylamino)-2,2,6,6,7-pentamethyloctan-3-one;methane

C18H39NO — CID 157099721

IUPAC4-(tert-butylamino)-2,2,6,6,7-pentamethyloctan-3-one;methane
SMILESC.CC(C)C(C)(C)CC(NC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C17H35NO.CH4/c1-12(2)17(9,10)11-13(18-16(6,7)8)14(19)15(3,4)5;/h12-13,18H,11H2,1-10H3;1H4
InChIKeyAFPXAIXYMIYAHW-UHFFFAOYSA-N
MW285.52 g/mol
LogP5.07
Rot. Bonds5

About 4-(tert-butylamino)-2,2,6,6,7-pentamethyloctan-3-one;methane

4-(tert-butylamino)-2,2,6,6,7-pentamethyloctan-3-one;methane (PubChem CID 157099721) has the molecular formula C18H39NO and a molecular weight of 285.52 g/mol. Its IUPAC name is 4-(tert-butylamino)-2,2,6,6,7-pentamethyloctan-3-one;methane.

Molecular Properties

Compound Name4-(tert-butylamino)-2,2,6,6,7-pentamethyloctan-3-one;methane
PubChem CID157099721
Molecular FormulaC18H39NO
Molecular Weight285.52 g/mol
Exact Mass285.30
IUPAC Name4-(tert-butylamino)-2,2,6,6,7-pentamethyloctan-3-one;methane
SMILESC.CC(C)C(C)(C)CC(NC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C17H35NO.CH4/c1-12(2)17(9,10)11-13(18-16(6,7)8)14(19)15(3,4)5;/h12-13,18H,11H2,1-10H3;1H4
InChIKeyAFPXAIXYMIYAHW-UHFFFAOYSA-N
XLogP5.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.52
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(tert-butylamino)-2,2,6,6,7-pentamethyloctan-3-one;methane with MolForge

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Related Compounds

1-amino-2-(tert-butylamino)-4,4-dimethylpentan-3-one
CID 58520717
(2S)-2-(tert-butylamino)-4,4-dimethyl-1-sulfanylpentan-3-one
CID 130318731
(4S)-4-(tert-butylamino)-2,2-dimethyl-6-sulfanylhexan-3-one
CID 177273327
4-(tert-butylamino)-6-cyclopentyl-2,2-dimethylhexan-3-one;methane
CID 161063092
(4S)-4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione
CID 140940119
4-(tert-butylamino)-2,2,5,5,7-pentamethyloctan-3-one
CID 121263476
(4S)-4-(tert-butylamino)-6-methoxy-2,2-dimethylhexan-3-one
CID 138500390
1-(3-bicyclo[3.2.2]nonanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane
CID 159782488
1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane
CID 162087736
2-(tert-butylamino)-1-(3,3-dimethylcyclohexyl)-4,4-dimethylpentan-3-one
CID 22972943
2-(tert-butylamino)-4,4-dimethyl-1-(4-methylpiperazin-1-yl)pentan-3-one
CID 20750348
6,6,7-trimethyl-4-(2-methylhydrazinyl)octan-3-one
CID 142227704

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)-2,2,6,6,7-pentamethyloctan-3-one;methane?
The IUPAC name of 4-(tert-butylamino)-2,2,6,6,7-pentamethyloctan-3-one;methane (CID 157099721) is 4-(tert-butylamino)-2,2,6,6,7-pentamethyloctan-3-one;methane.
What is the SMILES notation for 4-(tert-butylamino)-2,2,6,6,7-pentamethyloctan-3-one;methane?
The canonical SMILES for 4-(tert-butylamino)-2,2,6,6,7-pentamethyloctan-3-one;methane is C.CC(C)C(C)(C)CC(NC(C)(C)C)C(=O)C(C)(C)C.
What is the InChIKey of 4-(tert-butylamino)-2,2,6,6,7-pentamethyloctan-3-one;methane?
The InChIKey is AFPXAIXYMIYAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO.CH4/c1-12(2)17(9,10)11-13(18-16(6,7)8)14(19)15(3,4)5;/h12-13,18H,11H2,1-10H3;1H4.
What are the key properties of 4-(tert-butylamino)-2,2,6,6,7-pentamethyloctan-3-one;methane?
4-(tert-butylamino)-2,2,6,6,7-pentamethyloctan-3-one;methane has a molecular weight of 285.52 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)-2,2,6,6,7-pentamethyloctan-3-one;methane is sourced from PubChem (CID 157099721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).