1-(3-aminocyclohexyl)-4-methoxy-2-methylbutan-1-one

C12H23NO2 — CID 116568865

IUPAC1-(3-aminocyclohexyl)-4-methoxy-2-methylbutan-1-one
SMILESCOCCC(C)C(=O)C1CCCC(N)C1
InChIInChI=1S/C12H23NO2/c1-9(6-7-15-2)12(14)10-4-3-5-11(13)8-10/h9-11H,3-8,13H2,1-2H3
InChIKeyIPPBIHCJSQYKAI-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.75
Rot. Bonds5

About 1-(3-aminocyclohexyl)-4-methoxy-2-methylbutan-1-one

1-(3-aminocyclohexyl)-4-methoxy-2-methylbutan-1-one (PubChem CID 116568865) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-(3-aminocyclohexyl)-4-methoxy-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(3-aminocyclohexyl)-4-methoxy-2-methylbutan-1-one
PubChem CID116568865
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-(3-aminocyclohexyl)-4-methoxy-2-methylbutan-1-one
SMILESCOCCC(C)C(=O)C1CCCC(N)C1
InChIInChI=1S/C12H23NO2/c1-9(6-7-15-2)12(14)10-4-3-5-11(13)8-10/h9-11H,3-8,13H2,1-2H3
InChIKeyIPPBIHCJSQYKAI-UHFFFAOYSA-N
XLogP1.75
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminocyclohexyl)-4-methoxy-2-methylbutan-1-one?
The IUPAC name of 1-(3-aminocyclohexyl)-4-methoxy-2-methylbutan-1-one (CID 116568865) is 1-(3-aminocyclohexyl)-4-methoxy-2-methylbutan-1-one.
What is the SMILES notation for 1-(3-aminocyclohexyl)-4-methoxy-2-methylbutan-1-one?
The canonical SMILES for 1-(3-aminocyclohexyl)-4-methoxy-2-methylbutan-1-one is COCCC(C)C(=O)C1CCCC(N)C1.
What is the InChIKey of 1-(3-aminocyclohexyl)-4-methoxy-2-methylbutan-1-one?
The InChIKey is IPPBIHCJSQYKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9(6-7-15-2)12(14)10-4-3-5-11(13)8-10/h9-11H,3-8,13H2,1-2H3.
What are the key properties of 1-(3-aminocyclohexyl)-4-methoxy-2-methylbutan-1-one?
1-(3-aminocyclohexyl)-4-methoxy-2-methylbutan-1-one has a molecular weight of 213.32 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminocyclohexyl)-4-methoxy-2-methylbutan-1-one is sourced from PubChem (CID 116568865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).