1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)-N-propylpropan-2-amine

C17H27NO2S — CID 105091061

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)-N-propylpropan-2-amine
SMILESCCCNC(Cc1cccc(C)c1)CC1CCS(=O)(=O)C1
InChIInChI=1S/C17H27NO2S/c1-3-8-18-17(11-15-6-4-5-14(2)10-15)12-16-7-9-21(19,20)13-16/h4-6,10,16-18H,3,7-9,11-13H2,1-2H3
InChIKeyWAQFUAVTGIZUNG-UHFFFAOYSA-N
MW309.47 g/mol
LogP2.73
Rot. Bonds7

About 1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)-N-propylpropan-2-amine

1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)-N-propylpropan-2-amine (PubChem CID 105091061) has the molecular formula C17H27NO2S and a molecular weight of 309.47 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)-N-propylpropan-2-amine
PubChem CID105091061
Molecular FormulaC17H27NO2S
Molecular Weight309.47 g/mol
Exact Mass309.18
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)-N-propylpropan-2-amine
SMILESCCCNC(Cc1cccc(C)c1)CC1CCS(=O)(=O)C1
InChIInChI=1S/C17H27NO2S/c1-3-8-18-17(11-15-6-4-5-14(2)10-15)12-16-7-9-21(19,20)13-16/h4-6,10,16-18H,3,7-9,11-13H2,1-2H3
InChIKeyWAQFUAVTGIZUNG-UHFFFAOYSA-N
XLogP2.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cycloheptyl-3-(3-methylphenyl)-N-propylpropan-2-amine
CID 114458153
1-(3,4-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
CID 105109788
1-(1,1-dioxothiolan-3-yl)-N-propylpentan-2-amine
CID 61058899
1-(3-methylphenyl)-3-(oxolan-2-yl)-N-propylpropan-2-amine
CID 60820403
1-(3-bromo-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
CID 105111662
1-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 105136564
1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
CID 105190645
[1-(1,1-dioxothiolan-3-yl)-3-phenylpropan-2-yl]hydrazine
CID 105283106
1-(3-fluorophenyl)-3-(3-methylphenyl)-N-propylpropan-2-amine
CID 63417000
1-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylheptan-2-amine
CID 105177004
1-(3-methylphenyl)-N-propylpent-4-yn-2-amine
CID 62235336
N-[2-(1,1-dioxothiolan-3-yl)-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine
CID 107130330

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)-N-propylpropan-2-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)-N-propylpropan-2-amine (CID 105091061) is 1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)-N-propylpropan-2-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)-N-propylpropan-2-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)-N-propylpropan-2-amine is CCCNC(Cc1cccc(C)c1)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)-N-propylpropan-2-amine?
The InChIKey is WAQFUAVTGIZUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-3-8-18-17(11-15-6-4-5-14(2)10-15)12-16-7-9-21(19,20)13-16/h4-6,10,16-18H,3,7-9,11-13H2,1-2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)-N-propylpropan-2-amine?
1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)-N-propylpropan-2-amine has a molecular weight of 309.47 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)-N-propylpropan-2-amine is sourced from PubChem (CID 105091061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).