2-(tert-butylamino)-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-4,4-dimethylpentan-3-one

C20H37NO — CID 22972958

IUPAC2-(tert-butylamino)-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)NC(CC1CCC2CC1C2(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C20H37NO/c1-18(2,3)17(22)16(21-19(4,5)6)11-13-9-10-14-12-15(13)20(14,7)8/h13-16,21H,9-12H2,1-8H3
InChIKeyVLNQROGBDUPDDF-UHFFFAOYSA-N
MW307.52 g/mol
LogP4.82
Rot. Bonds4

About 2-(tert-butylamino)-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-4,4-dimethylpentan-3-one

2-(tert-butylamino)-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-4,4-dimethylpentan-3-one (PubChem CID 22972958) has the molecular formula C20H37NO and a molecular weight of 307.52 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name2-(tert-butylamino)-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-4,4-dimethylpentan-3-one
PubChem CID22972958
Molecular FormulaC20H37NO
Molecular Weight307.52 g/mol
Exact Mass307.29
IUPAC Name2-(tert-butylamino)-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)NC(CC1CCC2CC1C2(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C20H37NO/c1-18(2,3)17(22)16(21-19(4,5)6)11-13-9-10-14-12-15(13)20(14,7)8/h13-16,21H,9-12H2,1-8H3
InChIKeyVLNQROGBDUPDDF-UHFFFAOYSA-N
XLogP4.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.52
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(tert-butylamino)-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-4,4-dimethylpentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-4,4-dimethylpentan-3-one?
The IUPAC name of 2-(tert-butylamino)-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-4,4-dimethylpentan-3-one (CID 22972958) is 2-(tert-butylamino)-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-4,4-dimethylpentan-3-one.
What is the SMILES notation for 2-(tert-butylamino)-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-4,4-dimethylpentan-3-one?
The canonical SMILES for 2-(tert-butylamino)-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-4,4-dimethylpentan-3-one is CC(C)(C)NC(CC1CCC2CC1C2(C)C)C(=O)C(C)(C)C.
What is the InChIKey of 2-(tert-butylamino)-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-4,4-dimethylpentan-3-one?
The InChIKey is VLNQROGBDUPDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO/c1-18(2,3)17(22)16(21-19(4,5)6)11-13-9-10-14-12-15(13)20(14,7)8/h13-16,21H,9-12H2,1-8H3.
What are the key properties of 2-(tert-butylamino)-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-4,4-dimethylpentan-3-one?
2-(tert-butylamino)-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-4,4-dimethylpentan-3-one has a molecular weight of 307.52 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-4,4-dimethylpentan-3-one is sourced from PubChem (CID 22972958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).