2-(tert-butylamino)-1-(4-ethyl-4-methylcyclohexyl)-4,4-dimethylpentan-3-one

C20H39NO — CID 21306386

IUPAC2-(tert-butylamino)-1-(4-ethyl-4-methylcyclohexyl)-4,4-dimethylpentan-3-one
SMILESCCC1(C)CCC(CC(NC(C)(C)C)C(=O)C(C)(C)C)CC1
InChIInChI=1S/C20H39NO/c1-9-20(8)12-10-15(11-13-20)14-16(21-19(5,6)7)17(22)18(2,3)4/h15-16,21H,9-14H2,1-8H3
InChIKeyLAAHRYMWWMGRAB-UHFFFAOYSA-N
MW309.54 g/mol
LogP5.35
Rot. Bonds5

About 2-(tert-butylamino)-1-(4-ethyl-4-methylcyclohexyl)-4,4-dimethylpentan-3-one

2-(tert-butylamino)-1-(4-ethyl-4-methylcyclohexyl)-4,4-dimethylpentan-3-one (PubChem CID 21306386) has the molecular formula C20H39NO and a molecular weight of 309.54 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-(4-ethyl-4-methylcyclohexyl)-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name2-(tert-butylamino)-1-(4-ethyl-4-methylcyclohexyl)-4,4-dimethylpentan-3-one
PubChem CID21306386
Molecular FormulaC20H39NO
Molecular Weight309.54 g/mol
Exact Mass309.30
IUPAC Name2-(tert-butylamino)-1-(4-ethyl-4-methylcyclohexyl)-4,4-dimethylpentan-3-one
SMILESCCC1(C)CCC(CC(NC(C)(C)C)C(=O)C(C)(C)C)CC1
InChIInChI=1S/C20H39NO/c1-9-20(8)12-10-15(11-13-20)14-16(21-19(5,6)7)17(22)18(2,3)4/h15-16,21H,9-14H2,1-8H3
InChIKeyLAAHRYMWWMGRAB-UHFFFAOYSA-N
XLogP5.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.54
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-(4-ethyl-4-methylcyclohexyl)-4,4-dimethylpentan-3-one?
The IUPAC name of 2-(tert-butylamino)-1-(4-ethyl-4-methylcyclohexyl)-4,4-dimethylpentan-3-one (CID 21306386) is 2-(tert-butylamino)-1-(4-ethyl-4-methylcyclohexyl)-4,4-dimethylpentan-3-one.
What is the SMILES notation for 2-(tert-butylamino)-1-(4-ethyl-4-methylcyclohexyl)-4,4-dimethylpentan-3-one?
The canonical SMILES for 2-(tert-butylamino)-1-(4-ethyl-4-methylcyclohexyl)-4,4-dimethylpentan-3-one is CCC1(C)CCC(CC(NC(C)(C)C)C(=O)C(C)(C)C)CC1.
What is the InChIKey of 2-(tert-butylamino)-1-(4-ethyl-4-methylcyclohexyl)-4,4-dimethylpentan-3-one?
The InChIKey is LAAHRYMWWMGRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO/c1-9-20(8)12-10-15(11-13-20)14-16(21-19(5,6)7)17(22)18(2,3)4/h15-16,21H,9-14H2,1-8H3.
What are the key properties of 2-(tert-butylamino)-1-(4-ethyl-4-methylcyclohexyl)-4,4-dimethylpentan-3-one?
2-(tert-butylamino)-1-(4-ethyl-4-methylcyclohexyl)-4,4-dimethylpentan-3-one has a molecular weight of 309.54 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-(4-ethyl-4-methylcyclohexyl)-4,4-dimethylpentan-3-one is sourced from PubChem (CID 21306386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).