3-[(3-hydroxycyclobutyl)methyl-methylamino]cyclohexan-1-one

C12H21NO2 — CID 79617876

IUPAC3-[(3-hydroxycyclobutyl)methyl-methylamino]cyclohexan-1-one
SMILESCN(CC1CC(O)C1)C1CCCC(=O)C1
InChIInChI=1S/C12H21NO2/c1-13(8-9-5-12(15)6-9)10-3-2-4-11(14)7-10/h9-10,12,15H,2-8H2,1H3
InChIKeyZSWNDELQINKWAY-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.20
Rot. Bonds3

About 3-[(3-hydroxycyclobutyl)methyl-methylamino]cyclohexan-1-one

3-[(3-hydroxycyclobutyl)methyl-methylamino]cyclohexan-1-one (PubChem CID 79617876) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 3-[(3-hydroxycyclobutyl)methyl-methylamino]cyclohexan-1-one.

Molecular Properties

Compound Name3-[(3-hydroxycyclobutyl)methyl-methylamino]cyclohexan-1-one
PubChem CID79617876
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name3-[(3-hydroxycyclobutyl)methyl-methylamino]cyclohexan-1-one
SMILESCN(CC1CC(O)C1)C1CCCC(=O)C1
InChIInChI=1S/C12H21NO2/c1-13(8-9-5-12(15)6-9)10-3-2-4-11(14)7-10/h9-10,12,15H,2-8H2,1H3
InChIKeyZSWNDELQINKWAY-UHFFFAOYSA-N
XLogP1.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxycyclobutyl)methyl-methylamino]cyclohexan-1-one?
The IUPAC name of 3-[(3-hydroxycyclobutyl)methyl-methylamino]cyclohexan-1-one (CID 79617876) is 3-[(3-hydroxycyclobutyl)methyl-methylamino]cyclohexan-1-one.
What is the SMILES notation for 3-[(3-hydroxycyclobutyl)methyl-methylamino]cyclohexan-1-one?
The canonical SMILES for 3-[(3-hydroxycyclobutyl)methyl-methylamino]cyclohexan-1-one is CN(CC1CC(O)C1)C1CCCC(=O)C1.
What is the InChIKey of 3-[(3-hydroxycyclobutyl)methyl-methylamino]cyclohexan-1-one?
The InChIKey is ZSWNDELQINKWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-13(8-9-5-12(15)6-9)10-3-2-4-11(14)7-10/h9-10,12,15H,2-8H2,1H3.
What are the key properties of 3-[(3-hydroxycyclobutyl)methyl-methylamino]cyclohexan-1-one?
3-[(3-hydroxycyclobutyl)methyl-methylamino]cyclohexan-1-one has a molecular weight of 211.30 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxycyclobutyl)methyl-methylamino]cyclohexan-1-one is sourced from PubChem (CID 79617876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).