3-(4-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine

C15H22BrNO2S — CID 62528849

IUPAC3-(4-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
SMILESCCNCC(Cc1ccc(Br)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H22BrNO2S/c1-2-17-10-14(13-7-8-20(18,19)11-13)9-12-3-5-15(16)6-4-12/h3-6,13-14,17H,2,7-11H2,1H3
InChIKeyZOYVGJPGZRWCLQ-UHFFFAOYSA-N
MW360.32 g/mol
LogP2.65
Rot. Bonds6

About 3-(4-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine

3-(4-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine (PubChem CID 62528849) has the molecular formula C15H22BrNO2S and a molecular weight of 360.32 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
PubChem CID62528849
Molecular FormulaC15H22BrNO2S
Molecular Weight360.32 g/mol
Exact Mass359.06
IUPAC Name3-(4-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
SMILESCCNCC(Cc1ccc(Br)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H22BrNO2S/c1-2-17-10-14(13-7-8-20(18,19)11-13)9-12-3-5-15(16)6-4-12/h3-6,13-14,17H,2,7-11H2,1H3
InChIKeyZOYVGJPGZRWCLQ-UHFFFAOYSA-N
XLogP2.65
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 62529445
3-(4-chloro-3-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 107897090
2-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)-N-propylpropan-1-amine
CID 62529446
3-(2-bromo-4-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 62531048
2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-fluorophenyl)propan-1-amine
CID 62530233
2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(furan-2-yl)propan-1-amine
CID 62999776
3-(2,3-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 62529044
2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2-methylpyrazol-3-yl)butan-1-amine
CID 103014281
2-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-propan-2-ylpropan-1-amine
CID 62529651
N-[2-(1,1-dioxothiolan-3-yl)-3-thiophen-3-ylpropyl]-2-methylpropan-1-amine
CID 62528250
2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107052846
3-(4-bromophenyl)-2-cyclopentyl-N-propylpropan-1-amine
CID 82932863

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine?
The IUPAC name of 3-(4-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine (CID 62528849) is 3-(4-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine.
What is the SMILES notation for 3-(4-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine?
The canonical SMILES for 3-(4-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine is CCNCC(Cc1ccc(Br)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(4-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine?
The InChIKey is ZOYVGJPGZRWCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2S/c1-2-17-10-14(13-7-8-20(18,19)11-13)9-12-3-5-15(16)6-4-12/h3-6,13-14,17H,2,7-11H2,1H3.
What are the key properties of 3-(4-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine?
3-(4-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine has a molecular weight of 360.32 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine is sourced from PubChem (CID 62528849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).