3-amino-1-(3,4-dimethylcyclohexyl)-3-methylbutan-1-one

C13H25NO — CID 116581016

IUPAC3-amino-1-(3,4-dimethylcyclohexyl)-3-methylbutan-1-one
SMILESCC1CCC(C(=O)CC(C)(C)N)CC1C
InChIInChI=1S/C13H25NO/c1-9-5-6-11(7-10(9)2)12(15)8-13(3,4)14/h9-11H,5-8,14H2,1-4H3
InChIKeyIJKKJGLPOMYTNG-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.76
Rot. Bonds3

About 3-amino-1-(3,4-dimethylcyclohexyl)-3-methylbutan-1-one

3-amino-1-(3,4-dimethylcyclohexyl)-3-methylbutan-1-one (PubChem CID 116581016) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 3-amino-1-(3,4-dimethylcyclohexyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name3-amino-1-(3,4-dimethylcyclohexyl)-3-methylbutan-1-one
PubChem CID116581016
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name3-amino-1-(3,4-dimethylcyclohexyl)-3-methylbutan-1-one
SMILESCC1CCC(C(=O)CC(C)(C)N)CC1C
InChIInChI=1S/C13H25NO/c1-9-5-6-11(7-10(9)2)12(15)8-13(3,4)14/h9-11H,5-8,14H2,1-4H3
InChIKeyIJKKJGLPOMYTNG-UHFFFAOYSA-N
XLogP2.76
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3,4-dimethylcyclohexyl)-3-methylbutan-1-one?
The IUPAC name of 3-amino-1-(3,4-dimethylcyclohexyl)-3-methylbutan-1-one (CID 116581016) is 3-amino-1-(3,4-dimethylcyclohexyl)-3-methylbutan-1-one.
What is the SMILES notation for 3-amino-1-(3,4-dimethylcyclohexyl)-3-methylbutan-1-one?
The canonical SMILES for 3-amino-1-(3,4-dimethylcyclohexyl)-3-methylbutan-1-one is CC1CCC(C(=O)CC(C)(C)N)CC1C.
What is the InChIKey of 3-amino-1-(3,4-dimethylcyclohexyl)-3-methylbutan-1-one?
The InChIKey is IJKKJGLPOMYTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-9-5-6-11(7-10(9)2)12(15)8-13(3,4)14/h9-11H,5-8,14H2,1-4H3.
What are the key properties of 3-amino-1-(3,4-dimethylcyclohexyl)-3-methylbutan-1-one?
3-amino-1-(3,4-dimethylcyclohexyl)-3-methylbutan-1-one has a molecular weight of 211.35 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3,4-dimethylcyclohexyl)-3-methylbutan-1-one is sourced from PubChem (CID 116581016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).