methyl 2-[3-[2-(aminomethyl)phenoxy]propylsulfonyl]acetate

C13H19NO5S — CID 64698853

IUPACmethyl 2-[3-[2-(aminomethyl)phenoxy]propylsulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)CCCOc1ccccc1CN
InChIInChI=1S/C13H19NO5S/c1-18-13(15)10-20(16,17)8-4-7-19-12-6-3-2-5-11(12)9-14/h2-3,5-6H,4,7-10,14H2,1H3
InChIKeyYNCDIXKGZSHGIZ-UHFFFAOYSA-N
MW301.36 g/mol
LogP0.50
Rot. Bonds8

About methyl 2-[3-[2-(aminomethyl)phenoxy]propylsulfonyl]acetate

methyl 2-[3-[2-(aminomethyl)phenoxy]propylsulfonyl]acetate (PubChem CID 64698853) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is methyl 2-[3-[2-(aminomethyl)phenoxy]propylsulfonyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-(aminomethyl)phenoxy]propylsulfonyl]acetate
PubChem CID64698853
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Namemethyl 2-[3-[2-(aminomethyl)phenoxy]propylsulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)CCCOc1ccccc1CN
InChIInChI=1S/C13H19NO5S/c1-18-13(15)10-20(16,17)8-4-7-19-12-6-3-2-5-11(12)9-14/h2-3,5-6H,4,7-10,14H2,1H3
InChIKeyYNCDIXKGZSHGIZ-UHFFFAOYSA-N
XLogP0.50
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(aminomethyl)phenoxy]-3-(3-methoxypropylsulfonyl)propan-2-ol
CID 64696197
[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanamine
CID 104559788
4-[2-(aminomethyl)phenoxy]-2-methylbutan-2-ol
CID 79361112
methyl 2-(2-octoxyphenyl)acetate
CID 70186261
ethyl 2-[2-(2-aminophenoxy)ethylsulfonyl]acetate
CID 43618414
2-[2-(aminomethyl)phenoxy]ethanol;hydrochloride
CID 67183570
2-[2-(aminomethyl)phenoxy]-N-(2-methoxyethyl)acetamide
CID 16788914
methyl 4-(2-methoxy-2-oxoethyl)sulfonylbutanoate
CID 43617881
methyl 2-[2-[2-(methylamino)ethoxy]phenyl]acetate
CID 117054245
methyl 2-(6-amino-5,5-dimethylhexyl)sulfonylacetate
CID 106714759
methyl 2-[(2-bromophenyl)methylsulfonyl]acetate
CID 15626801
3-methoxypropyl 2-[2-(3-methoxypropoxy)phenyl]acetate
CID 58005998

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-(aminomethyl)phenoxy]propylsulfonyl]acetate?
The IUPAC name of methyl 2-[3-[2-(aminomethyl)phenoxy]propylsulfonyl]acetate (CID 64698853) is methyl 2-[3-[2-(aminomethyl)phenoxy]propylsulfonyl]acetate.
What is the SMILES notation for methyl 2-[3-[2-(aminomethyl)phenoxy]propylsulfonyl]acetate?
The canonical SMILES for methyl 2-[3-[2-(aminomethyl)phenoxy]propylsulfonyl]acetate is COC(=O)CS(=O)(=O)CCCOc1ccccc1CN.
What is the InChIKey of methyl 2-[3-[2-(aminomethyl)phenoxy]propylsulfonyl]acetate?
The InChIKey is YNCDIXKGZSHGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-18-13(15)10-20(16,17)8-4-7-19-12-6-3-2-5-11(12)9-14/h2-3,5-6H,4,7-10,14H2,1H3.
What are the key properties of methyl 2-[3-[2-(aminomethyl)phenoxy]propylsulfonyl]acetate?
methyl 2-[3-[2-(aminomethyl)phenoxy]propylsulfonyl]acetate has a molecular weight of 301.36 g/mol, XLogP of 0.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-(aminomethyl)phenoxy]propylsulfonyl]acetate is sourced from PubChem (CID 64698853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).