4-[1-(dimethylamino)-3-methylbutyl]cyclohexan-1-one

C13H25NO — CID 116911229

IUPAC4-[1-(dimethylamino)-3-methylbutyl]cyclohexan-1-one
SMILESCC(C)CC(C1CCC(=O)CC1)N(C)C
InChIInChI=1S/C13H25NO/c1-10(2)9-13(14(3)4)11-5-7-12(15)8-6-11/h10-11,13H,5-9H2,1-4H3
InChIKeyJRANOCJXIXCFMR-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.72
Rot. Bonds4

About 4-[1-(dimethylamino)-3-methylbutyl]cyclohexan-1-one

4-[1-(dimethylamino)-3-methylbutyl]cyclohexan-1-one (PubChem CID 116911229) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 4-[1-(dimethylamino)-3-methylbutyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[1-(dimethylamino)-3-methylbutyl]cyclohexan-1-one
PubChem CID116911229
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name4-[1-(dimethylamino)-3-methylbutyl]cyclohexan-1-one
SMILESCC(C)CC(C1CCC(=O)CC1)N(C)C
InChIInChI=1S/C13H25NO/c1-10(2)9-13(14(3)4)11-5-7-12(15)8-6-11/h10-11,13H,5-9H2,1-4H3
InChIKeyJRANOCJXIXCFMR-UHFFFAOYSA-N
XLogP2.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(dimethylamino)-3-methylbutyl]cyclohexan-1-one?
The IUPAC name of 4-[1-(dimethylamino)-3-methylbutyl]cyclohexan-1-one (CID 116911229) is 4-[1-(dimethylamino)-3-methylbutyl]cyclohexan-1-one.
What is the SMILES notation for 4-[1-(dimethylamino)-3-methylbutyl]cyclohexan-1-one?
The canonical SMILES for 4-[1-(dimethylamino)-3-methylbutyl]cyclohexan-1-one is CC(C)CC(C1CCC(=O)CC1)N(C)C.
What is the InChIKey of 4-[1-(dimethylamino)-3-methylbutyl]cyclohexan-1-one?
The InChIKey is JRANOCJXIXCFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-10(2)9-13(14(3)4)11-5-7-12(15)8-6-11/h10-11,13H,5-9H2,1-4H3.
What are the key properties of 4-[1-(dimethylamino)-3-methylbutyl]cyclohexan-1-one?
4-[1-(dimethylamino)-3-methylbutyl]cyclohexan-1-one has a molecular weight of 211.35 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(dimethylamino)-3-methylbutyl]cyclohexan-1-one is sourced from PubChem (CID 116911229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).