2-[4-[2-(methylamino)ethyl]cyclohexyl]ethyl methanesulfonate;hydrochloride

C12H26ClNO3S — CID 87926703

IUPAC2-[4-[2-(methylamino)ethyl]cyclohexyl]ethyl methanesulfonate;hydrochloride
SMILESCNCCC1CCC(CCOS(C)(=O)=O)CC1.Cl
InChIInChI=1S/C12H25NO3S.ClH/c1-13-9-7-11-3-5-12(6-4-11)8-10-16-17(2,14)15;/h11-13H,3-10H2,1-2H3;1H
InChIKeySVXSHCHFWGIQCJ-UHFFFAOYSA-N
MW299.86 g/mol
LogP2.19
Rot. Bonds7

About 2-[4-[2-(methylamino)ethyl]cyclohexyl]ethyl methanesulfonate;hydrochloride

2-[4-[2-(methylamino)ethyl]cyclohexyl]ethyl methanesulfonate;hydrochloride (PubChem CID 87926703) has the molecular formula C12H26ClNO3S and a molecular weight of 299.86 g/mol. Its IUPAC name is 2-[4-[2-(methylamino)ethyl]cyclohexyl]ethyl methanesulfonate;hydrochloride.

Molecular Properties

Compound Name2-[4-[2-(methylamino)ethyl]cyclohexyl]ethyl methanesulfonate;hydrochloride
PubChem CID87926703
Molecular FormulaC12H26ClNO3S
Molecular Weight299.86 g/mol
Exact Mass299.13
IUPAC Name2-[4-[2-(methylamino)ethyl]cyclohexyl]ethyl methanesulfonate;hydrochloride
SMILESCNCCC1CCC(CCOS(C)(=O)=O)CC1.Cl
InChIInChI=1S/C12H25NO3S.ClH/c1-13-9-7-11-3-5-12(6-4-11)8-10-16-17(2,14)15;/h11-13H,3-10H2,1-2H3;1H
InChIKeySVXSHCHFWGIQCJ-UHFFFAOYSA-N
XLogP2.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.86
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-(1-methylsulfonylpiperidin-4-yl)ethanamine;hydrochloride
CID 17221589
2-[(3R)-pyrrolidin-3-yl]ethyl methanesulfonate;hydrochloride
CID 71643128
2-cyclopent-3-en-1-ylethyl methanesulfonate
CID 87110896
2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl methanesulfonate
CID 71500531
2-(1-ethylsulfonylpiperidin-4-yl)-N-methylethanamine;hydrochloride
CID 120718277
2-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethyl methanesulfonate
CID 18453433
9-(methylamino)nonyl methanesulfonate
CID 122424861
2-(4-methoxycyclohexyl)-N-methylethanamine
CID 84731947
2-[1-(azepan-1-ylsulfonyl)piperidin-4-yl]-N-methylethanamine;hydrochloride
CID 120718415
N-methyl-2-(8-oxabicyclo[5.1.0]octan-4-yl)ethanamine
CID 155475971
5-[4-(methylamino)cyclohexyl]pentyl methanesulfonate;2,2,2-trifluoroacetic acid
CID 131724753
2-cyclohexyl-N-methylethanamine;ethane
CID 171834156

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(methylamino)ethyl]cyclohexyl]ethyl methanesulfonate;hydrochloride?
The IUPAC name of 2-[4-[2-(methylamino)ethyl]cyclohexyl]ethyl methanesulfonate;hydrochloride (CID 87926703) is 2-[4-[2-(methylamino)ethyl]cyclohexyl]ethyl methanesulfonate;hydrochloride.
What is the SMILES notation for 2-[4-[2-(methylamino)ethyl]cyclohexyl]ethyl methanesulfonate;hydrochloride?
The canonical SMILES for 2-[4-[2-(methylamino)ethyl]cyclohexyl]ethyl methanesulfonate;hydrochloride is CNCCC1CCC(CCOS(C)(=O)=O)CC1.Cl.
What is the InChIKey of 2-[4-[2-(methylamino)ethyl]cyclohexyl]ethyl methanesulfonate;hydrochloride?
The InChIKey is SVXSHCHFWGIQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S.ClH/c1-13-9-7-11-3-5-12(6-4-11)8-10-16-17(2,14)15;/h11-13H,3-10H2,1-2H3;1H.
What are the key properties of 2-[4-[2-(methylamino)ethyl]cyclohexyl]ethyl methanesulfonate;hydrochloride?
2-[4-[2-(methylamino)ethyl]cyclohexyl]ethyl methanesulfonate;hydrochloride has a molecular weight of 299.86 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(methylamino)ethyl]cyclohexyl]ethyl methanesulfonate;hydrochloride is sourced from PubChem (CID 87926703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).