2-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine

C12H19NO3S — CID 63190771

IUPAC2-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine
SMILESCS(=O)(=O)CCCOc1ccc(CCN)cc1
InChIInChI=1S/C12H19NO3S/c1-17(14,15)10-2-9-16-12-5-3-11(4-6-12)7-8-13/h3-6H,2,7-10,13H2,1H3
InChIKeyHPLHGBUMIHZNHV-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.00
Rot. Bonds7

About 2-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine

2-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine (PubChem CID 63190771) has the molecular formula C12H19NO3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine
PubChem CID63190771
Molecular FormulaC12H19NO3S
Molecular Weight257.36 g/mol
Exact Mass257.11
IUPAC Name2-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine
SMILESCS(=O)(=O)CCCOc1ccc(CCN)cc1
InChIInChI=1S/C12H19NO3S/c1-17(14,15)10-2-9-16-12-5-3-11(4-6-12)7-8-13/h3-6H,2,7-10,13H2,1H3
InChIKeyHPLHGBUMIHZNHV-UHFFFAOYSA-N
XLogP1.00
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.00
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-[4-[2-(2-methylsulfonylethylsulfinyl)ethoxy]phenyl]ethanamine
CID 81328291
2-[4-[7-[4-(2-aminoethyl)phenoxy]heptoxy]phenyl]ethanamine
CID 138454042
2-[4-(2-butan-2-ylsulfonylethoxy)phenyl]ethanamine
CID 64698428
(1S)-1-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine
CID 55190084
2-(4-propoxyphenyl)ethanamine;hydrochloride
CID 3043938
[4-(3-ethylsulfonylpropoxy)phenyl]methanamine
CID 64697792
2-[4-(3-diethoxyphosphorylpropoxy)phenyl]ethanamine
CID 86678288
5-[4-(2-aminoethyl)phenoxy]pentanamide
CID 114281504
2-[4-(2-tert-butylsulfinylethoxy)phenyl]ethanamine
CID 81329447
2-methoxy-N-[[4-(3-methylsulfonylpropoxy)phenyl]methyl]ethanamine
CID 63190551
2-[4-(3-phenylpropoxy)phenyl]ethanamine;hydrochloride
CID 11680862
2-[4-(3-methylbutoxy)phenyl]ethanamine
CID 16786544

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine?
The IUPAC name of 2-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine (CID 63190771) is 2-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine.
What is the SMILES notation for 2-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine?
The canonical SMILES for 2-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine is CS(=O)(=O)CCCOc1ccc(CCN)cc1.
What is the InChIKey of 2-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine?
The InChIKey is HPLHGBUMIHZNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-17(14,15)10-2-9-16-12-5-3-11(4-6-12)7-8-13/h3-6H,2,7-10,13H2,1H3.
What are the key properties of 2-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine?
2-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine has a molecular weight of 257.36 g/mol, XLogP of 1.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine is sourced from PubChem (CID 63190771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).