5-[2-[2-(2-methoxyphenoxy)ethylamino]propyl]-2-methylbenzenesulfinate

C19H24NO4S- — CID 57264438

IUPAC5-[2-[2-(2-methoxyphenoxy)ethylamino]propyl]-2-methylbenzenesulfinate
SMILESCOc1ccccc1OCCNC(C)Cc1ccc(C)c(S(=O)[O-])c1
InChIInChI=1S/C19H25NO4S/c1-14-8-9-16(13-19(14)25(21)22)12-15(2)20-10-11-24-18-7-5-4-6-17(18)23-3/h4-9,13,15,20H,10-12H2,1-3H3,(H,21,22)/p-1
InChIKeyJJSLMKRIYXQGDF-UHFFFAOYSA-M
MW362.47 g/mol
LogP2.84
Rot. Bonds9

About 5-[2-[2-(2-methoxyphenoxy)ethylamino]propyl]-2-methylbenzenesulfinate

5-[2-[2-(2-methoxyphenoxy)ethylamino]propyl]-2-methylbenzenesulfinate (PubChem CID 57264438) has the molecular formula C19H24NO4S- and a molecular weight of 362.47 g/mol. Its IUPAC name is 5-[2-[2-(2-methoxyphenoxy)ethylamino]propyl]-2-methylbenzenesulfinate.

Molecular Properties

Compound Name5-[2-[2-(2-methoxyphenoxy)ethylamino]propyl]-2-methylbenzenesulfinate
PubChem CID57264438
Molecular FormulaC19H24NO4S-
Molecular Weight362.47 g/mol
Exact Mass362.14
IUPAC Name5-[2-[2-(2-methoxyphenoxy)ethylamino]propyl]-2-methylbenzenesulfinate
SMILESCOc1ccccc1OCCNC(C)Cc1ccc(C)c(S(=O)[O-])c1
InChIInChI=1S/C19H25NO4S/c1-14-8-9-16(13-19(14)25(21)22)12-15(2)20-10-11-24-18-7-5-4-6-17(18)23-3/h4-9,13,15,20H,10-12H2,1-3H3,(H,21,22)/p-1
InChIKeyJJSLMKRIYXQGDF-UHFFFAOYSA-M
XLogP2.84
TPSA70.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methoxyphenoxy)ethyl]-1-(4-methoxy-3-propan-2-ylsulfonylphenyl)propan-2-amine
CID 14676142
1-(4-methoxy-3-methylsulfanylphenyl)-N-[2-(2-methoxyphenoxy)ethyl]propan-2-amine;oxalic acid
CID 13178889
5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;4-methylbenzenesulfonic acid
CID 87844412
1-(hydroxymethyl)-4-[(2R)-2-[2-(2-methylphenoxy)ethylamino]propyl]-2-(sulfinatoamino)benzene;hydrochloride
CID 162016483
[2-[2-[[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino]ethoxy]phenyl] hydrogen sulfate
CID 154731599
1-methoxy-N-[2-(2-methoxyphenoxy)ethyl]propan-2-amine
CID 62572002
5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydron;chloride
CID 74393239
N-chloro-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrate
CID 87960691
5-[(2R)-2-[2-(2-fluorophenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 70876190
5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;oxalic acid
CID 25009120
1-(3,4-dimethoxyphenyl)-N-[2-(2-methylpropoxy)ethyl]propan-2-amine
CID 115713699
1-(3,4-dimethoxyphenyl)-N-(2-methylsulfinylethyl)propan-2-amine
CID 115720737

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(2-methoxyphenoxy)ethylamino]propyl]-2-methylbenzenesulfinate?
The IUPAC name of 5-[2-[2-(2-methoxyphenoxy)ethylamino]propyl]-2-methylbenzenesulfinate (CID 57264438) is 5-[2-[2-(2-methoxyphenoxy)ethylamino]propyl]-2-methylbenzenesulfinate.
What is the SMILES notation for 5-[2-[2-(2-methoxyphenoxy)ethylamino]propyl]-2-methylbenzenesulfinate?
The canonical SMILES for 5-[2-[2-(2-methoxyphenoxy)ethylamino]propyl]-2-methylbenzenesulfinate is COc1ccccc1OCCNC(C)Cc1ccc(C)c(S(=O)[O-])c1.
What is the InChIKey of 5-[2-[2-(2-methoxyphenoxy)ethylamino]propyl]-2-methylbenzenesulfinate?
The InChIKey is JJSLMKRIYXQGDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H25NO4S/c1-14-8-9-16(13-19(14)25(21)22)12-15(2)20-10-11-24-18-7-5-4-6-17(18)23-3/h4-9,13,15,20H,10-12H2,1-3H3,(H,21,22)/p-1.
What are the key properties of 5-[2-[2-(2-methoxyphenoxy)ethylamino]propyl]-2-methylbenzenesulfinate?
5-[2-[2-(2-methoxyphenoxy)ethylamino]propyl]-2-methylbenzenesulfinate has a molecular weight of 362.47 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(2-methoxyphenoxy)ethylamino]propyl]-2-methylbenzenesulfinate is sourced from PubChem (CID 57264438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).