2-[3-(aminomethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide

C13H18N2O4S — CID 106485172

IUPAC2-[3-(aminomethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESNCc1cccc(OCC(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H18N2O4S/c14-7-10-2-1-3-12(6-10)19-8-13(16)15-11-4-5-20(17,18)9-11/h1-3,6,11H,4-5,7-9,14H2,(H,15,16)
InChIKeyCPZKBROWAIEGOZ-UHFFFAOYSA-N
MW298.36 g/mol
LogP-0.17
Rot. Bonds5

About 2-[3-(aminomethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide

2-[3-(aminomethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 106485172) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID106485172
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-[3-(aminomethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESNCc1cccc(OCC(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H18N2O4S/c14-7-10-2-1-3-12(6-10)19-8-13(16)15-11-4-5-20(17,18)9-11/h1-3,6,11H,4-5,7-9,14H2,(H,15,16)
InChIKeyCPZKBROWAIEGOZ-UHFFFAOYSA-N
XLogP-0.17
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-fluorophenoxy)acetamide
CID 7834521
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)acetamide
CID 7090744
2-(3-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4805342
2-[3-(aminomethyl)phenoxy]-N-cycloheptylacetamide
CID 62548613
2-(3-acetamidophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18870054
N-(1,1-dioxothiolan-3-yl)-2-(3-hexoxyphenoxy)acetamide
CID 4733336
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803774
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 6601801
2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17460949
2-(3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41099474
2-[3-(2-aminoethyl)phenoxy]-N-cyclopropylacetamide
CID 54930762
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 55306777

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[3-(aminomethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 106485172) is 2-[3-(aminomethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[3-(aminomethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[3-(aminomethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide is NCc1cccc(OCC(=O)NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of 2-[3-(aminomethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is CPZKBROWAIEGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c14-7-10-2-1-3-12(6-10)19-8-13(16)15-11-4-5-20(17,18)9-11/h1-3,6,11H,4-5,7-9,14H2,(H,15,16).
What are the key properties of 2-[3-(aminomethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[3-(aminomethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 298.36 g/mol, XLogP of -0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 106485172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).