N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-phenoxyethanamine

C15H24N2O3S — CID 79612346

IUPACN-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-phenoxyethanamine
SMILESCS(=O)(=O)N1CCCC(CNCCOc2ccccc2)C1
InChIInChI=1S/C15H24N2O3S/c1-21(18,19)17-10-5-6-14(13-17)12-16-9-11-20-15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-13H2,1H3
InChIKeyOAIUDVTVMRFZCP-UHFFFAOYSA-N
MW312.43 g/mol
LogP1.33
Rot. Bonds7

About N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-phenoxyethanamine

N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-phenoxyethanamine (PubChem CID 79612346) has the molecular formula C15H24N2O3S and a molecular weight of 312.43 g/mol. Its IUPAC name is N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-phenoxyethanamine.

Molecular Properties

Compound NameN-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-phenoxyethanamine
PubChem CID79612346
Molecular FormulaC15H24N2O3S
Molecular Weight312.43 g/mol
Exact Mass312.15
IUPAC NameN-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-phenoxyethanamine
SMILESCS(=O)(=O)N1CCCC(CNCCOc2ccccc2)C1
InChIInChI=1S/C15H24N2O3S/c1-21(18,19)17-10-5-6-14(13-17)12-16-9-11-20-15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-13H2,1H3
InChIKeyOAIUDVTVMRFZCP-UHFFFAOYSA-N
XLogP1.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 79613090
N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 63878581
4-[2-[(1-methylpiperidin-3-yl)methylamino]ethoxy]benzoic acid
CID 103244391
N-[(1-methylsulfonylpiperidin-3-yl)methyl]hexan-1-amine
CID 79609727
(3S)-1-methylsulfonyl-N-[(2S)-1-phenoxypropan-2-yl]piperidine-3-carboxamide
CID 94625034
N-(furan-2-ylmethyl)-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79604623
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 106399661
2-(5-chlorothiophen-2-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 106046270
1-methylsulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide
CID 133234738
N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79604875
4-methyl-6-[(1-methylsulfonylpiperidin-3-yl)methylamino]hexanoic acid
CID 79610716
N-[[4-(chloromethyl)phenyl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 107232938

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-phenoxyethanamine?
The IUPAC name of N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-phenoxyethanamine (CID 79612346) is N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-phenoxyethanamine.
What is the SMILES notation for N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-phenoxyethanamine?
The canonical SMILES for N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-phenoxyethanamine is CS(=O)(=O)N1CCCC(CNCCOc2ccccc2)C1.
What is the InChIKey of N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-phenoxyethanamine?
The InChIKey is OAIUDVTVMRFZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-21(18,19)17-10-5-6-14(13-17)12-16-9-11-20-15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-13H2,1H3.
What are the key properties of N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-phenoxyethanamine?
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-phenoxyethanamine has a molecular weight of 312.43 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-phenoxyethanamine is sourced from PubChem (CID 79612346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).