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

C15H23NO4S — CID 43679852

IUPACN-[1-(2,4-dimethoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(C(C)NC2(C)CCS(=O)(=O)C2)c(OC)c1
InChIInChI=1S/C15H23NO4S/c1-11(16-15(2)7-8-21(17,18)10-15)13-6-5-12(19-3)9-14(13)20-4/h5-6,9,11,16H,7-8,10H2,1-4H3
InChIKeyPHOJVXPOCYDAEU-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.93
Rot. Bonds5

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

N-[1-(2,4-dimethoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine (PubChem CID 43679852) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is N-[1-(2,4-dimethoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[1-(2,4-dimethoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine
PubChem CID43679852
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC NameN-[1-(2,4-dimethoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(C(C)NC2(C)CCS(=O)(=O)C2)c(OC)c1
InChIInChI=1S/C15H23NO4S/c1-11(16-15(2)7-8-21(17,18)10-15)13-6-5-12(19-3)9-14(13)20-4/h5-6,9,11,16H,7-8,10H2,1-4H3
InChIKeyPHOJVXPOCYDAEU-UHFFFAOYSA-N
XLogP1.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43679916
1-amino-N-[1-(2,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 65465281
(3R)-N-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 94045256
5-[1-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethyl]benzene-1,3-diol
CID 107705503
(1S)-1-(2,4-dimethoxyphenyl)-N-methylethanamine
CID 15255377
3-methyl-N-[1-(3-methylphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 43780150
1-[[1-(2,4-dimethoxyphenyl)ethylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105415755
2-methoxy-4-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine
CID 63678149
[1-[[1-(2,4-dimethoxyphenyl)ethylamino]methyl]cyclopentyl]methanol
CID 115358422
1-(2,4-dimethoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
CID 82720480
N-[1-(2,4-dimethoxyphenyl)ethyl]propane-1-sulfonamide
CID 47387329
N-[1-(2,4-dimethoxyphenyl)ethyl]cyclohexanamine
CID 43189974

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[1-(2,4-dimethoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine (CID 43679852) is N-[1-(2,4-dimethoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[1-(2,4-dimethoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[1-(2,4-dimethoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine is COc1ccc(C(C)NC2(C)CCS(=O)(=O)C2)c(OC)c1.
What is the InChIKey of N-[1-(2,4-dimethoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is PHOJVXPOCYDAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-11(16-15(2)7-8-21(17,18)10-15)13-6-5-12(19-3)9-14(13)20-4/h5-6,9,11,16H,7-8,10H2,1-4H3.
What are the key properties of N-[1-(2,4-dimethoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine?
N-[1-(2,4-dimethoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 313.42 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43679852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).