2-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine

C14H22N2O4S — CID 43581296

IUPAC2-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine
SMILESCOc1ccc(C(CN)N2CCS(=O)(=O)CC2)cc1OC
InChIInChI=1S/C14H22N2O4S/c1-19-13-4-3-11(9-14(13)20-2)12(10-15)16-5-7-21(17,18)8-6-16/h3-4,9,12H,5-8,10,15H2,1-2H3
InChIKeyIFHNOTXOEMTLMN-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.43
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine

2-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine (PubChem CID 43581296) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine
PubChem CID43581296
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name2-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine
SMILESCOc1ccc(C(CN)N2CCS(=O)(=O)CC2)cc1OC
InChIInChI=1S/C14H22N2O4S/c1-19-13-4-3-11(9-14(13)20-2)12(10-15)16-5-7-21(17,18)8-6-16/h3-4,9,12H,5-8,10,15H2,1-2H3
InChIKeyIFHNOTXOEMTLMN-UHFFFAOYSA-N
XLogP0.43
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)ethanamine
CID 9161144
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-methoxyphenyl)ethanamine
CID 43581263
2-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 83979728
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-methylsulfanylphenyl)ethanamine
CID 43581330
2-(3-chloro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanamine
CID 65021681
(3R)-1-[(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124747076
2-[4-(difluoromethoxy)phenyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine
CID 43581264
2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-thiomorpholin-4-ylethanamine
CID 43105259
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]piperidine
CID 92967700
2-(3,4-dimethoxyphenyl)-2-(2-methylpyrrolidin-1-yl)ethanamine
CID 54882022
2-(3-chloro-4-methoxyphenyl)-2-morpholin-4-ylethanamine
CID 65021633
4-[2-amino-1-(4-propylpiperazin-1-yl)ethyl]-2-methoxyphenol
CID 16789817

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine (CID 43581296) is 2-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine is COc1ccc(C(CN)N2CCS(=O)(=O)CC2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine?
The InChIKey is IFHNOTXOEMTLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-19-13-4-3-11(9-14(13)20-2)12(10-15)16-5-7-21(17,18)8-6-16/h3-4,9,12H,5-8,10,15H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine?
2-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine has a molecular weight of 314.41 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine is sourced from PubChem (CID 43581296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).