[4-(propylamino)cyclohexyl] methanesulfonate

C10H21NO3S — CID 163816725

IUPAC[4-(propylamino)cyclohexyl] methanesulfonate
SMILESCCCNC1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C10H21NO3S/c1-3-8-11-9-4-6-10(7-5-9)14-15(2,12)13/h9-11H,3-8H2,1-2H3
InChIKeyNRYXNQAGHVSKGV-UHFFFAOYSA-N
MW235.35 g/mol
LogP1.27
Rot. Bonds5

About [4-(propylamino)cyclohexyl] methanesulfonate

[4-(propylamino)cyclohexyl] methanesulfonate (PubChem CID 163816725) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is [4-(propylamino)cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[4-(propylamino)cyclohexyl] methanesulfonate
PubChem CID163816725
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name[4-(propylamino)cyclohexyl] methanesulfonate
SMILESCCCNC1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C10H21NO3S/c1-3-8-11-9-4-6-10(7-5-9)14-15(2,12)13/h9-11H,3-8H2,1-2H3
InChIKeyNRYXNQAGHVSKGV-UHFFFAOYSA-N
XLogP1.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 51.27
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

trans-4-Aminocyclohexyl methanesulfonate
CID 19430901
N-(4-methoxycyclohexyl)-N-methylmethanesulfonamide
CID 58294905
N-[4-(methylaminomethoxy)cyclohexyl]methanesulfonamide
CID 59156630
4-(2-Methylsulfonylethylamino)cyclohexan-1-ol
CID 70946592
1-Piperidin-2-ylethyl methanesulfonate
CID 87755562
CID 140659122
CID 140659122
N-(4-ethoxycyclohexyl)methanesulfonamide
CID 140745400
Sodium 3-[(4-methylsulfanyloxycyclohexyl)amino]cyclohexane-1-sulfonate
CID 140893530
3-[(4-Methoxycyclohexyl)amino]propane-1-sulfonic acid
CID 142679215
(4-Aminocyclohexyl) methanesulfonate;methane
CID 158583605
(1r,4r)-4-(Methylamino)cyclohexyl methanesulfonate
CID 165915000
(4-Piperazin-1-ylcyclohexyl) methanesulfonate
CID 170161612

Frequently Asked Questions

What is the IUPAC name of [4-(propylamino)cyclohexyl] methanesulfonate?
The IUPAC name of [4-(propylamino)cyclohexyl] methanesulfonate (CID 163816725) is [4-(propylamino)cyclohexyl] methanesulfonate.
What is the SMILES notation for [4-(propylamino)cyclohexyl] methanesulfonate?
The canonical SMILES for [4-(propylamino)cyclohexyl] methanesulfonate is CCCNC1CCC(OS(C)(=O)=O)CC1.
What is the InChIKey of [4-(propylamino)cyclohexyl] methanesulfonate?
The InChIKey is NRYXNQAGHVSKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-3-8-11-9-4-6-10(7-5-9)14-15(2,12)13/h9-11H,3-8H2,1-2H3.
What are the key properties of [4-(propylamino)cyclohexyl] methanesulfonate?
[4-(propylamino)cyclohexyl] methanesulfonate has a molecular weight of 235.35 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(propylamino)cyclohexyl] methanesulfonate is sourced from PubChem (CID 163816725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).