1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyphenyl)propan-2-amine

C14H21NO3S — CID 105107411

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyphenyl)propan-2-amine
SMILESCOc1ccccc1CC(N)CC1CCS(=O)(=O)C1
InChIInChI=1S/C14H21NO3S/c1-18-14-5-3-2-4-12(14)9-13(15)8-11-6-7-19(16,17)10-11/h2-5,11,13H,6-10,15H2,1H3
InChIKeyISMRAVNUTZGERY-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.39
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyphenyl)propan-2-amine

1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyphenyl)propan-2-amine (PubChem CID 105107411) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyphenyl)propan-2-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyphenyl)propan-2-amine
PubChem CID105107411
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyphenyl)propan-2-amine
SMILESCOc1ccccc1CC(N)CC1CCS(=O)(=O)C1
InChIInChI=1S/C14H21NO3S/c1-18-14-5-3-2-4-12(14)9-13(15)8-11-6-7-19(16,17)10-11/h2-5,11,13H,6-10,15H2,1H3
InChIKeyISMRAVNUTZGERY-UHFFFAOYSA-N
XLogP1.39
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,6-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol
CID 105131622
1-(2,3-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-amine
CID 105137706
1-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenyl)ethanol
CID 64904593
(3R)-N-[(2S)-1-(2-methoxyphenyl)propan-2-yl]-1,1-dioxothiolan-3-amine
CID 93318970
1-(2-bromophenyl)-3-(2-methoxyphenyl)propan-2-amine
CID 61261607
[1-(1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)propan-2-yl]hydrazine
CID 105285193
2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanamine
CID 105179040
3-[(1,1-dioxothiolan-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111282586
2-(1,1-dioxothiolan-3-yl)-1-(4-propan-2-ylphenyl)ethanamine
CID 105144795
4-(2-methoxyphenyl)butane-1,3-diamine
CID 154072972
1-(1,1-dioxothiolan-3-yl)-3-(5-ethyl-2-pyridinyl)propan-2-amine
CID 105168878
2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-methylpyrazol-5-yl)ethanamine
CID 105186241

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyphenyl)propan-2-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyphenyl)propan-2-amine (CID 105107411) is 1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyphenyl)propan-2-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyphenyl)propan-2-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyphenyl)propan-2-amine is COc1ccccc1CC(N)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyphenyl)propan-2-amine?
The InChIKey is ISMRAVNUTZGERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-18-14-5-3-2-4-12(14)9-13(15)8-11-6-7-19(16,17)10-11/h2-5,11,13H,6-10,15H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyphenyl)propan-2-amine?
1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyphenyl)propan-2-amine has a molecular weight of 283.39 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyphenyl)propan-2-amine is sourced from PubChem (CID 105107411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).