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

C21H41NO — CID 20750254

IUPAC2-(tert-butylamino)-1-(4,4-diethylcyclohexyl)-4,4-dimethylpentan-3-one
SMILESCCC1(CC)CCC(CC(NC(C)(C)C)C(=O)C(C)(C)C)CC1
InChIInChI=1S/C21H41NO/c1-9-21(10-2)13-11-16(12-14-21)15-17(22-20(6,7)8)18(23)19(3,4)5/h16-17,22H,9-15H2,1-8H3
InChIKeyDCUCTPPAYUOCGE-UHFFFAOYSA-N
MW323.57 g/mol
LogP5.74
Rot. Bonds6

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

2-(tert-butylamino)-1-(4,4-diethylcyclohexyl)-4,4-dimethylpentan-3-one (PubChem CID 20750254) has the molecular formula C21H41NO and a molecular weight of 323.57 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-(4,4-diethylcyclohexyl)-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name2-(tert-butylamino)-1-(4,4-diethylcyclohexyl)-4,4-dimethylpentan-3-one
PubChem CID20750254
Molecular FormulaC21H41NO
Molecular Weight323.57 g/mol
Exact Mass323.32
IUPAC Name2-(tert-butylamino)-1-(4,4-diethylcyclohexyl)-4,4-dimethylpentan-3-one
SMILESCCC1(CC)CCC(CC(NC(C)(C)C)C(=O)C(C)(C)C)CC1
InChIInChI=1S/C21H41NO/c1-9-21(10-2)13-11-16(12-14-21)15-17(22-20(6,7)8)18(23)19(3,4)5/h16-17,22H,9-15H2,1-8H3
InChIKeyDCUCTPPAYUOCGE-UHFFFAOYSA-N
XLogP5.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.57
LogP ≤ 55.74
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-(4,4-diethylcyclohexyl)-4,4-dimethylpentan-3-one?
The IUPAC name of 2-(tert-butylamino)-1-(4,4-diethylcyclohexyl)-4,4-dimethylpentan-3-one (CID 20750254) is 2-(tert-butylamino)-1-(4,4-diethylcyclohexyl)-4,4-dimethylpentan-3-one.
What is the SMILES notation for 2-(tert-butylamino)-1-(4,4-diethylcyclohexyl)-4,4-dimethylpentan-3-one?
The canonical SMILES for 2-(tert-butylamino)-1-(4,4-diethylcyclohexyl)-4,4-dimethylpentan-3-one is CCC1(CC)CCC(CC(NC(C)(C)C)C(=O)C(C)(C)C)CC1.
What is the InChIKey of 2-(tert-butylamino)-1-(4,4-diethylcyclohexyl)-4,4-dimethylpentan-3-one?
The InChIKey is DCUCTPPAYUOCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO/c1-9-21(10-2)13-11-16(12-14-21)15-17(22-20(6,7)8)18(23)19(3,4)5/h16-17,22H,9-15H2,1-8H3.
What are the key properties of 2-(tert-butylamino)-1-(4,4-diethylcyclohexyl)-4,4-dimethylpentan-3-one?
2-(tert-butylamino)-1-(4,4-diethylcyclohexyl)-4,4-dimethylpentan-3-one has a molecular weight of 323.57 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-(4,4-diethylcyclohexyl)-4,4-dimethylpentan-3-one is sourced from PubChem (CID 20750254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).