N-[[2-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]methyl]ethanamine

C14H21NO4S — CID 61269645

IUPACN-[[2-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]methyl]ethanamine
SMILESCCNCc1ccc(OC)cc1OC1CCS(=O)(=O)C1
InChIInChI=1S/C14H21NO4S/c1-3-15-9-11-4-5-12(18-2)8-14(11)19-13-6-7-20(16,17)10-13/h4-5,8,13,15H,3,6-7,9-10H2,1-2H3
InChIKeyMMCNZOQQBBSVJJ-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.37
Rot. Bonds6

About N-[[2-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]methyl]ethanamine

N-[[2-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]methyl]ethanamine (PubChem CID 61269645) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is N-[[2-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]methyl]ethanamine
PubChem CID61269645
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC NameN-[[2-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]methyl]ethanamine
SMILESCCNCc1ccc(OC)cc1OC1CCS(=O)(=O)C1
InChIInChI=1S/C14H21NO4S/c1-3-15-9-11-4-5-12(18-2)8-14(11)19-13-6-7-20(16,17)10-13/h4-5,8,13,15H,3,6-7,9-10H2,1-2H3
InChIKeyMMCNZOQQBBSVJJ-UHFFFAOYSA-N
XLogP1.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[2-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]methyl]ethanamine with MolForge

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 43177543
1-[2-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]butan-2-amine
CID 61057800
N-[[2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]-2-methoxyethanamine
CID 63056655
N-[[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]methyl]ethanamine
CID 115961167
N-[[2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]-2-methylpropan-1-amine
CID 63056818
2-[(3S)-1,1-dioxothiolan-3-yl]oxy-5-ethoxyphenol
CID 99975160
N-[[3,5-dibromo-4-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]ethanamine
CID 107742118
N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]prop-2-enamide
CID 146107018
methyl 4-amino-3-(1,1-dioxothiolan-3-yl)oxybenzoate
CID 54914653
4-[2-(hydroxymethyl)-5-methoxyphenoxy]-1,1-dioxothiolan-3-ol
CID 61268867
1-[2-(1,1-dioxothiolan-3-yl)oxy-5-methylphenyl]-N-methylmethanamine
CID 63322568
1-amino-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119334428

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]methyl]ethanamine?
The IUPAC name of N-[[2-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]methyl]ethanamine (CID 61269645) is N-[[2-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]methyl]ethanamine?
The canonical SMILES for N-[[2-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]methyl]ethanamine is CCNCc1ccc(OC)cc1OC1CCS(=O)(=O)C1.
What is the InChIKey of N-[[2-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]methyl]ethanamine?
The InChIKey is MMCNZOQQBBSVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-3-15-9-11-4-5-12(18-2)8-14(11)19-13-6-7-20(16,17)10-13/h4-5,8,13,15H,3,6-7,9-10H2,1-2H3.
What are the key properties of N-[[2-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]methyl]ethanamine?
N-[[2-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]methyl]ethanamine has a molecular weight of 299.39 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]methyl]ethanamine is sourced from PubChem (CID 61269645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).