2-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]ethanamine

C14H20N2O3S — CID 106317319

IUPAC2-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]ethanamine
SMILESCC1=CCCN(S(=O)(=O)c2ccc(OCCN)cc2)C1
InChIInChI=1S/C14H20N2O3S/c1-12-3-2-9-16(11-12)20(17,18)14-6-4-13(5-7-14)19-10-8-15/h3-7H,2,8-11,15H2,1H3
InChIKeyVVPUOHOEYCWEEH-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.36
Rot. Bonds5

About 2-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]ethanamine

2-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]ethanamine (PubChem CID 106317319) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]ethanamine.

Molecular Properties

Compound Name2-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]ethanamine
PubChem CID106317319
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]ethanamine
SMILESCC1=CCCN(S(=O)(=O)c2ccc(OCCN)cc2)C1
InChIInChI=1S/C14H20N2O3S/c1-12-3-2-9-16(11-12)20(17,18)14-6-4-13(5-7-14)19-10-8-15/h3-7H,2,8-11,15H2,1H3
InChIKeyVVPUOHOEYCWEEH-UHFFFAOYSA-N
XLogP1.36
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]propan-1-amine
CID 106317342
2-[4-(3-methoxypyrrolidin-1-yl)sulfonylphenoxy]ethanamine
CID 103541412
4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
CID 106313430
N-methyl-1-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
CID 106315326
2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)phenoxy]ethanamine
CID 115562926
N-ethyl-2-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]ethanamine
CID 106317140
1-(4-propoxyphenyl)sulfonylpyrrolidine
CID 60755176
3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrazol-1-yl]propan-1-amine
CID 106317226
1-(2-fluoro-5-methylsulfonylphenyl)sulfonyl-5-methyl-3,6-dihydro-2H-pyridine
CID 106313643
[4-methoxy-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
CID 106317332
3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992789
[1-(4-propoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971933

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]ethanamine?
The IUPAC name of 2-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]ethanamine (CID 106317319) is 2-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]ethanamine.
What is the SMILES notation for 2-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]ethanamine?
The canonical SMILES for 2-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]ethanamine is CC1=CCCN(S(=O)(=O)c2ccc(OCCN)cc2)C1.
What is the InChIKey of 2-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]ethanamine?
The InChIKey is VVPUOHOEYCWEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-12-3-2-9-16(11-12)20(17,18)14-6-4-13(5-7-14)19-10-8-15/h3-7H,2,8-11,15H2,1H3.
What are the key properties of 2-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]ethanamine?
2-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]ethanamine has a molecular weight of 296.39 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]ethanamine is sourced from PubChem (CID 106317319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).