1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane

C20H39NO — CID 162087736

IUPAC1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane
SMILESC.CC(C)(C)NC(CC1CC2CCC(C2)C1)C(=O)C(C)(C)C
InChIInChI=1S/C19H35NO.CH4/c1-18(2,3)17(21)16(20-19(4,5)6)12-15-10-13-7-8-14(9-13)11-15;/h13-16,20H,7-12H2,1-6H3;1H4
InChIKeyZDEQOUZXRLRRBS-UHFFFAOYSA-N
MW309.54 g/mol
LogP5.21
Rot. Bonds4

About 1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane

1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane (PubChem CID 162087736) has the molecular formula C20H39NO and a molecular weight of 309.54 g/mol. Its IUPAC name is 1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane.

Molecular Properties

Compound Name1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane
PubChem CID162087736
Molecular FormulaC20H39NO
Molecular Weight309.54 g/mol
Exact Mass309.30
IUPAC Name1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane
SMILESC.CC(C)(C)NC(CC1CC2CCC(C2)C1)C(=O)C(C)(C)C
InChIInChI=1S/C19H35NO.CH4/c1-18(2,3)17(21)16(20-19(4,5)6)12-15-10-13-7-8-14(9-13)11-15;/h13-16,20H,7-12H2,1-6H3;1H4
InChIKeyZDEQOUZXRLRRBS-UHFFFAOYSA-N
XLogP5.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.54
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane with MolForge

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Related Compounds

1-(3-bicyclo[3.2.2]nonanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane
CID 159782488
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[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane?
The IUPAC name of 1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane (CID 162087736) is 1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane.
What is the SMILES notation for 1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane?
The canonical SMILES for 1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane is C.CC(C)(C)NC(CC1CC2CCC(C2)C1)C(=O)C(C)(C)C.
What is the InChIKey of 1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane?
The InChIKey is ZDEQOUZXRLRRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO.CH4/c1-18(2,3)17(21)16(20-19(4,5)6)12-15-10-13-7-8-14(9-13)11-15;/h13-16,20H,7-12H2,1-6H3;1H4.
What are the key properties of 1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane?
1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane has a molecular weight of 309.54 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one;methane is sourced from PubChem (CID 162087736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).