4-[(1-methylsulfonylpiperidin-3-yl)methoxymethyl]aniline

C14H22N2O3S — CID 79604451

IUPAC4-[(1-methylsulfonylpiperidin-3-yl)methoxymethyl]aniline
SMILESCS(=O)(=O)N1CCCC(COCc2ccc(N)cc2)C1
InChIInChI=1S/C14H22N2O3S/c1-20(17,18)16-8-2-3-13(9-16)11-19-10-12-4-6-14(15)7-5-12/h4-7,13H,2-3,8-11,15H2,1H3
InChIKeyBBAMCDNYLCCCFO-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.46
Rot. Bonds5

About 4-[(1-methylsulfonylpiperidin-3-yl)methoxymethyl]aniline

4-[(1-methylsulfonylpiperidin-3-yl)methoxymethyl]aniline (PubChem CID 79604451) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 4-[(1-methylsulfonylpiperidin-3-yl)methoxymethyl]aniline.

Molecular Properties

Compound Name4-[(1-methylsulfonylpiperidin-3-yl)methoxymethyl]aniline
PubChem CID79604451
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name4-[(1-methylsulfonylpiperidin-3-yl)methoxymethyl]aniline
SMILESCS(=O)(=O)N1CCCC(COCc2ccc(N)cc2)C1
InChIInChI=1S/C14H22N2O3S/c1-20(17,18)16-8-2-3-13(9-16)11-19-10-12-4-6-14(15)7-5-12/h4-7,13H,2-3,8-11,15H2,1H3
InChIKeyBBAMCDNYLCCCFO-UHFFFAOYSA-N
XLogP1.46
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 116548748
3-[(1-methylsulfonylpiperidin-3-yl)methoxymethyl]pentan-3-amine
CID 79613127
2-[4-[(1-methylsulfonylpiperidin-3-yl)methoxy]phenyl]ethanol
CID 107709460
(1-methylsulfonylpiperidin-4-yl)-[3-(phenylmethoxymethyl)piperidin-1-yl]methanone
CID 90505242
[2-[(1-methylsulfonylpiperidin-3-yl)methoxymethyl]cyclohexyl]methanamine
CID 79609995
3-[(1-methylsulfonylpiperidin-3-yl)methoxy]pyridin-2-amine
CID 79604536
2-amino-3-[(1-methylsulfonylpiperidin-3-yl)methoxy]phenol
CID 114764358
N-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]ethanamine
CID 79609993
4-[(3-methylcyclohexyl)methoxymethyl]aniline
CID 114197020
3-[(1-methylsulfonylpiperidin-3-yl)methoxy]cyclobutan-1-amine
CID 79610235
1-methylsulfonyl-3-(pyrrolidin-3-ylmethoxymethyl)piperidine
CID 79611515
3-bromo-5-fluoro-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]aniline
CID 79612824

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylsulfonylpiperidin-3-yl)methoxymethyl]aniline?
The IUPAC name of 4-[(1-methylsulfonylpiperidin-3-yl)methoxymethyl]aniline (CID 79604451) is 4-[(1-methylsulfonylpiperidin-3-yl)methoxymethyl]aniline.
What is the SMILES notation for 4-[(1-methylsulfonylpiperidin-3-yl)methoxymethyl]aniline?
The canonical SMILES for 4-[(1-methylsulfonylpiperidin-3-yl)methoxymethyl]aniline is CS(=O)(=O)N1CCCC(COCc2ccc(N)cc2)C1.
What is the InChIKey of 4-[(1-methylsulfonylpiperidin-3-yl)methoxymethyl]aniline?
The InChIKey is BBAMCDNYLCCCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-20(17,18)16-8-2-3-13(9-16)11-19-10-12-4-6-14(15)7-5-12/h4-7,13H,2-3,8-11,15H2,1H3.
What are the key properties of 4-[(1-methylsulfonylpiperidin-3-yl)methoxymethyl]aniline?
4-[(1-methylsulfonylpiperidin-3-yl)methoxymethyl]aniline has a molecular weight of 298.41 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylsulfonylpiperidin-3-yl)methoxymethyl]aniline is sourced from PubChem (CID 79604451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).