2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid

C12H27NO4S — CID 88621077

IUPAC2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid
SMILESCCN(CC)CC1CCCCC1O.CS(=O)(=O)O
InChIInChI=1S/C11H23NO.CH4O3S/c1-3-12(4-2)9-10-7-5-6-8-11(10)13;1-5(2,3)4/h10-11,13H,3-9H2,1-2H3;1H3,(H,2,3,4)
InChIKeyXOCOIZHRSWZUAI-UHFFFAOYSA-N
MW281.42 g/mol
LogP1.38
Rot. Bonds4

About 2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid

2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid (PubChem CID 88621077) has the molecular formula C12H27NO4S and a molecular weight of 281.42 g/mol. Its IUPAC name is 2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid.

Molecular Properties

Compound Name2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid
PubChem CID88621077
Molecular FormulaC12H27NO4S
Molecular Weight281.42 g/mol
Exact Mass281.17
IUPAC Name2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid
SMILESCCN(CC)CC1CCCCC1O.CS(=O)(=O)O
InChIInChI=1S/C11H23NO.CH4O3S/c1-3-12(4-2)9-10-7-5-6-8-11(10)13;1-5(2,3)4/h10-11,13H,3-9H2,1-2H3;1H3,(H,2,3,4)
InChIKeyXOCOIZHRSWZUAI-UHFFFAOYSA-N
XLogP1.38
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,2R)-2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid
CID 88621074
[(1R,2S)-2-(diethylaminomethyl)cyclohexyl] methanesulfonate
CID 88621075
[2-(Diethylaminomethyl)cyclohexyl] methanesulfonate
CID 88621076
cis-(1R,2S)-2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid
CID 88621078
3-[Cyclohexylmethyl(3-hydroxypropyl)amino]propyl methanesulfonate
CID 156162024
2-[(4-Methylsulfonylpiperazin-1-yl)methyl]cyclohexan-1-ol
CID 63002580
2-(1-Methylsulfonylpyrrolidin-2-yl)cyclohexan-1-ol
CID 79549345
2-[[Methyl(2-methylsulfonylethyl)amino]methyl]cyclohexan-1-ol
CID 79858487
4-Methyl-2-[[methyl(2-methylsulfonylethyl)amino]methyl]cyclohexan-1-ol
CID 79858489
2-[(4-Methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexan-1-ol
CID 104549736
N-[(2-hydroxycyclohexyl)methyl]-N,2-dimethylpropane-1-sulfonamide
CID 109997645
2-ethyl-N-[(2-hydroxycyclohexyl)methyl]-N-methylbutane-1-sulfonamide
CID 109997646

Frequently Asked Questions

What is the IUPAC name of 2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid?
The IUPAC name of 2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid (CID 88621077) is 2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid.
What is the SMILES notation for 2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid?
The canonical SMILES for 2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid is CCN(CC)CC1CCCCC1O.CS(=O)(=O)O.
What is the InChIKey of 2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid?
The InChIKey is XOCOIZHRSWZUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO.CH4O3S/c1-3-12(4-2)9-10-7-5-6-8-11(10)13;1-5(2,3)4/h10-11,13H,3-9H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid?
2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid has a molecular weight of 281.42 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylaminomethyl)cyclohexan-1-ol;methanesulfonic acid is sourced from PubChem (CID 88621077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).