1-[1-[(3-methoxyphenyl)methylsulfonyl]piperidin-3-yl]ethanamine

C15H24N2O3S — CID 119984276

IUPAC1-[1-[(3-methoxyphenyl)methylsulfonyl]piperidin-3-yl]ethanamine
SMILESCOc1cccc(CS(=O)(=O)N2CCCC(C(C)N)C2)c1
InChIInChI=1S/C15H24N2O3S/c1-12(16)14-6-4-8-17(10-14)21(18,19)11-13-5-3-7-15(9-13)20-2/h3,5,7,9,12,14H,4,6,8,10-11,16H2,1-2H3
InChIKeyHQSYNIFLNCAGNZ-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.58
Rot. Bonds5

About 1-[1-[(3-methoxyphenyl)methylsulfonyl]piperidin-3-yl]ethanamine

1-[1-[(3-methoxyphenyl)methylsulfonyl]piperidin-3-yl]ethanamine (PubChem CID 119984276) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-[1-[(3-methoxyphenyl)methylsulfonyl]piperidin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[(3-methoxyphenyl)methylsulfonyl]piperidin-3-yl]ethanamine
PubChem CID119984276
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name1-[1-[(3-methoxyphenyl)methylsulfonyl]piperidin-3-yl]ethanamine
SMILESCOc1cccc(CS(=O)(=O)N2CCCC(C(C)N)C2)c1
InChIInChI=1S/C15H24N2O3S/c1-12(16)14-6-4-8-17(10-14)21(18,19)11-13-5-3-7-15(9-13)20-2/h3,5,7,9,12,14H,4,6,8,10-11,16H2,1-2H3
InChIKeyHQSYNIFLNCAGNZ-UHFFFAOYSA-N
XLogP1.58
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-methoxyphenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane
CID 119989223
1-[(3-methoxyphenyl)methylsulfonyl]-1,4-diazepane
CID 119963242
1-[1-(2,6-dimethoxyphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 120710896
2-[3-(1-aminoethyl)piperidin-1-yl]-1-(3-methoxyphenyl)ethanol
CID 81134246
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
CID 119595798
3-[[3-(methoxymethyl)piperidin-1-yl]sulfonylmethyl]aniline
CID 106585690
(3R,8aS)-2-[(3-methoxyphenyl)methylsulfonyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 129425319
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 124687485
[4-(1-aminoethyl)piperidin-1-yl]-(1-benzylsulfonylpiperidin-3-yl)methanone
CID 119518359
1-[1-(3-bromo-5-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120710916
1-[(3-methylphenyl)methylsulfonyl]piperidin-3-amine;hydrochloride
CID 119959520
1-[(3-fluorophenyl)methylsulfonyl]-3-(methoxymethyl)piperidine
CID 121092351

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-methoxyphenyl)methylsulfonyl]piperidin-3-yl]ethanamine?
The IUPAC name of 1-[1-[(3-methoxyphenyl)methylsulfonyl]piperidin-3-yl]ethanamine (CID 119984276) is 1-[1-[(3-methoxyphenyl)methylsulfonyl]piperidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-[(3-methoxyphenyl)methylsulfonyl]piperidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-[(3-methoxyphenyl)methylsulfonyl]piperidin-3-yl]ethanamine is COc1cccc(CS(=O)(=O)N2CCCC(C(C)N)C2)c1.
What is the InChIKey of 1-[1-[(3-methoxyphenyl)methylsulfonyl]piperidin-3-yl]ethanamine?
The InChIKey is HQSYNIFLNCAGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-12(16)14-6-4-8-17(10-14)21(18,19)11-13-5-3-7-15(9-13)20-2/h3,5,7,9,12,14H,4,6,8,10-11,16H2,1-2H3.
What are the key properties of 1-[1-[(3-methoxyphenyl)methylsulfonyl]piperidin-3-yl]ethanamine?
1-[1-[(3-methoxyphenyl)methylsulfonyl]piperidin-3-yl]ethanamine has a molecular weight of 312.44 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-methoxyphenyl)methylsulfonyl]piperidin-3-yl]ethanamine is sourced from PubChem (CID 119984276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).