[2-(aminomethyl)-3-(1-ethylpiperidin-4-yl)phenyl] methanesulfonate

C15H24N2O3S — CID 174525956

IUPAC[2-(aminomethyl)-3-(1-ethylpiperidin-4-yl)phenyl] methanesulfonate
SMILESCCN1CCC(c2cccc(OS(C)(=O)=O)c2CN)CC1
InChIInChI=1S/C15H24N2O3S/c1-3-17-9-7-12(8-10-17)13-5-4-6-15(14(13)11-16)20-21(2,18)19/h4-6,12H,3,7-11,16H2,1-2H3
InChIKeyULWZVGIVUKPAAS-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.68
Rot. Bonds5

About [2-(aminomethyl)-3-(1-ethylpiperidin-4-yl)phenyl] methanesulfonate

[2-(aminomethyl)-3-(1-ethylpiperidin-4-yl)phenyl] methanesulfonate (PubChem CID 174525956) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is [2-(aminomethyl)-3-(1-ethylpiperidin-4-yl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-(aminomethyl)-3-(1-ethylpiperidin-4-yl)phenyl] methanesulfonate
PubChem CID174525956
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name[2-(aminomethyl)-3-(1-ethylpiperidin-4-yl)phenyl] methanesulfonate
SMILESCCN1CCC(c2cccc(OS(C)(=O)=O)c2CN)CC1
InChIInChI=1S/C15H24N2O3S/c1-3-17-9-7-12(8-10-17)13-5-4-6-15(14(13)11-16)20-21(2,18)19/h4-6,12H,3,7-11,16H2,1-2H3
InChIKeyULWZVGIVUKPAAS-UHFFFAOYSA-N
XLogP1.68
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(1-ethylpiperidin-4-yl)-2-fluorophenyl] trifluoromethanesulfonate
CID 57447968
[2-fluoro-3-[1-(2-methoxyethyl)piperidin-4-yl]phenyl] trifluoromethanesulfonate
CID 57447969
2-(1-ethylpiperidin-4-yl)benzonitrile
CID 71091815
2-(difluoromethoxy)-6-(1-ethylpiperidin-4-yl)benzonitrile
CID 67532797
4-(3-fluoro-2-methylsulfonylphenyl)-1-propylpiperidine
CID 90975920
1-ethyl-4-(2-fluoro-3-methylsulfinylphenyl)piperidine
CID 57448053
1-ethyl-4-(2-fluoro-3-methylsulfonylphenyl)piperidine;4-(2-fluoro-3-methylsulfonylphenyl)-1-(2-methoxyethyl)piperidine;4-(2-fluoro-3-methylsulfonylphenyl)-1-propylpiperidine
CID 159917565
1-[4-[3-amino-2-(aminomethyl)phenyl]piperidin-1-yl]ethanone
CID 121326315
4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1-propylpiperidine
CID 11702233
2-acetyl-6-(1-ethylpiperidin-4-yl)benzonitrile
CID 11708664
[2-[(2R)-4-ethylmorpholin-2-yl]phenyl] benzenesulfonate
CID 87367459
1-[2-chloro-3-(1-ethylpiperidin-4-yl)phenyl]-2,2,2-trifluoroethanone
CID 67532441

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-3-(1-ethylpiperidin-4-yl)phenyl] methanesulfonate?
The IUPAC name of [2-(aminomethyl)-3-(1-ethylpiperidin-4-yl)phenyl] methanesulfonate (CID 174525956) is [2-(aminomethyl)-3-(1-ethylpiperidin-4-yl)phenyl] methanesulfonate.
What is the SMILES notation for [2-(aminomethyl)-3-(1-ethylpiperidin-4-yl)phenyl] methanesulfonate?
The canonical SMILES for [2-(aminomethyl)-3-(1-ethylpiperidin-4-yl)phenyl] methanesulfonate is CCN1CCC(c2cccc(OS(C)(=O)=O)c2CN)CC1.
What is the InChIKey of [2-(aminomethyl)-3-(1-ethylpiperidin-4-yl)phenyl] methanesulfonate?
The InChIKey is ULWZVGIVUKPAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-3-17-9-7-12(8-10-17)13-5-4-6-15(14(13)11-16)20-21(2,18)19/h4-6,12H,3,7-11,16H2,1-2H3.
What are the key properties of [2-(aminomethyl)-3-(1-ethylpiperidin-4-yl)phenyl] methanesulfonate?
[2-(aminomethyl)-3-(1-ethylpiperidin-4-yl)phenyl] methanesulfonate has a molecular weight of 312.44 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-3-(1-ethylpiperidin-4-yl)phenyl] methanesulfonate is sourced from PubChem (CID 174525956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).