1-(3-bicyclo[3.2.2]nonanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane

C21H41NO — CID 159782488

IUPAC1-(3-bicyclo[3.2.2]nonanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane
SMILESC.CC(C)(C)NC(CC1CC2CCC(CC2)C1)C(=O)C(C)(C)C
InChIInChI=1S/C20H37NO.CH4/c1-19(2,3)18(22)17(21-20(4,5)6)13-16-11-14-7-8-15(12-16)10-9-14;/h14-17,21H,7-13H2,1-6H3;1H4
InChIKeyNHNKUBNXKOPHCA-UHFFFAOYSA-N
MW323.57 g/mol
LogP5.60
Rot. Bonds4

About 1-(3-bicyclo[3.2.2]nonanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane

1-(3-bicyclo[3.2.2]nonanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane (PubChem CID 159782488) has the molecular formula C21H41NO and a molecular weight of 323.57 g/mol. Its IUPAC name is 1-(3-bicyclo[3.2.2]nonanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane.

Molecular Properties

Compound Name1-(3-bicyclo[3.2.2]nonanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane
PubChem CID159782488
Molecular FormulaC21H41NO
Molecular Weight323.57 g/mol
Exact Mass323.32
IUPAC Name1-(3-bicyclo[3.2.2]nonanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane
SMILESC.CC(C)(C)NC(CC1CC2CCC(CC2)C1)C(=O)C(C)(C)C
InChIInChI=1S/C20H37NO.CH4/c1-19(2,3)18(22)17(21-20(4,5)6)13-16-11-14-7-8-15(12-16)10-9-14;/h14-17,21H,7-13H2,1-6H3;1H4
InChIKeyNHNKUBNXKOPHCA-UHFFFAOYSA-N
XLogP5.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.57
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-bicyclo[3.2.2]nonanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane with MolForge

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Related Compounds

1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane
CID 162087736
4-(tert-butylamino)-6-cyclopentyl-2,2-dimethylhexan-3-one;methane
CID 161063092
2-(tert-butylamino)-1-(3,3-dimethylcyclohexyl)-4,4-dimethylpentan-3-one
CID 22972943
2-(tert-butylamino)-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-4,4-dimethylpentan-3-one
CID 22972958
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
4-(tert-butylamino)-2,2,6,6,7-pentamethyloctan-3-one;methane
CID 157099721
(4S)-4-(tert-butylamino)-2,2-dimethyl-6-sulfanylhexan-3-one
CID 177273327
2-(tert-butylamino)-3-cyclopentyl-N-methoxy-N-methylpropanamide
CID 141416123
(4S)-4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione
CID 140940119
(4S)-4-(tert-butylamino)-6-methoxy-2,2-dimethylhexan-3-one
CID 138500390
3-(tert-butylamino)-4-cyclobutyl-N-ethyl-2-oxobutanamide
CID 58331760

Frequently Asked Questions

What is the IUPAC name of 1-(3-bicyclo[3.2.2]nonanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane?
The IUPAC name of 1-(3-bicyclo[3.2.2]nonanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane (CID 159782488) is 1-(3-bicyclo[3.2.2]nonanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane.
What is the SMILES notation for 1-(3-bicyclo[3.2.2]nonanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane?
The canonical SMILES for 1-(3-bicyclo[3.2.2]nonanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane is C.CC(C)(C)NC(CC1CC2CCC(CC2)C1)C(=O)C(C)(C)C.
What is the InChIKey of 1-(3-bicyclo[3.2.2]nonanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane?
The InChIKey is NHNKUBNXKOPHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO.CH4/c1-19(2,3)18(22)17(21-20(4,5)6)13-16-11-14-7-8-15(12-16)10-9-14;/h14-17,21H,7-13H2,1-6H3;1H4.
What are the key properties of 1-(3-bicyclo[3.2.2]nonanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane?
1-(3-bicyclo[3.2.2]nonanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane has a molecular weight of 323.57 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bicyclo[3.2.2]nonanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane is sourced from PubChem (CID 159782488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).