N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-methyl-1,1-dioxothiolan-3-amine

C14H22N2O3S — CID 43648583

IUPACN-[2-[4-(aminomethyl)phenoxy]ethyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(CCOc1ccc(CN)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H22N2O3S/c1-16(13-6-9-20(17,18)11-13)7-8-19-14-4-2-12(10-15)3-5-14/h2-5,13H,6-11,15H2,1H3
InChIKeyRGMRVSJFDPKWNB-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.64
Rot. Bonds6

About N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-methyl-1,1-dioxothiolan-3-amine

N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 43648583) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[2-[4-(aminomethyl)phenoxy]ethyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID43648583
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC NameN-[2-[4-(aminomethyl)phenoxy]ethyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(CCOc1ccc(CN)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H22N2O3S/c1-16(13-6-9-20(17,18)11-13)7-8-19-14-4-2-12(10-15)3-5-14/h2-5,13H,6-11,15H2,1H3
InChIKeyRGMRVSJFDPKWNB-UHFFFAOYSA-N
XLogP0.64
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[3-(aminomethyl)phenoxy]propyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648588
N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-methylcyclopropanamine
CID 43264634
N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-methylcyclopentanamine
CID 43266852
1-[4-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanol
CID 43648580
(3R)-N-[3-(3-iodophenoxy)propyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 124628940
N-[4-(aminomethyl)phenyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 54914556
2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethoxy]benzoic acid
CID 20993517
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)-N-methylacetamide
CID 2317878
N-[4-(aminomethyl)-2-bromophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 82794465
N-(1,1-dioxothiolan-3-yl)-2-(4-ethoxyphenyl)-N-propylacetamide
CID 78789041
N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 107113173
N-[3-[4-(aminomethyl)phenoxy]propyl]-N-propylcyclopropanamine
CID 43270088

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 43648583) is N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-methyl-1,1-dioxothiolan-3-amine is CN(CCOc1ccc(CN)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is RGMRVSJFDPKWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-16(13-6-9-20(17,18)11-13)7-8-19-14-4-2-12(10-15)3-5-14/h2-5,13H,6-11,15H2,1H3.
What are the key properties of N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-methyl-1,1-dioxothiolan-3-amine?
N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 298.41 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43648583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).