2-(1,3-benzodioxol-5-yl)-2-(5-bromothiophen-2-yl)ethanamine

C13H12BrNO2S — CID 83986817

IUPAC2-(1,3-benzodioxol-5-yl)-2-(5-bromothiophen-2-yl)ethanamine
SMILESNCC(c1ccc2c(c1)OCO2)c1ccc(Br)s1
InChIInChI=1S/C13H12BrNO2S/c14-13-4-3-12(18-13)9(6-15)8-1-2-10-11(5-8)17-7-16-10/h1-5,9H,6-7,15H2
InChIKeyDWPWSKFUFNJRBT-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.33
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-2-(5-bromothiophen-2-yl)ethanamine

2-(1,3-benzodioxol-5-yl)-2-(5-bromothiophen-2-yl)ethanamine (PubChem CID 83986817) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-(5-bromothiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-(5-bromothiophen-2-yl)ethanamine
PubChem CID83986817
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-(5-bromothiophen-2-yl)ethanamine
SMILESNCC(c1ccc2c(c1)OCO2)c1ccc(Br)s1
InChIInChI=1S/C13H12BrNO2S/c14-13-4-3-12(18-13)9(6-15)8-1-2-10-11(5-8)17-7-16-10/h1-5,9H,6-7,15H2
InChIKeyDWPWSKFUFNJRBT-UHFFFAOYSA-N
XLogP3.33
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-amino-1-(5-bromothiophen-2-yl)ethyl]phenol
CID 83987266
(5-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 61088813
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine
CID 43434017
(1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol
CID 6992913
2-(5-bromothiophen-2-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine
CID 115478346
2-(5-bromothiophen-2-yl)-2-(3-methoxyphenyl)ethanamine
CID 83986369
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethanamine
CID 25273117
(2R)-2-(1,3-benzodioxol-5-yl)-2-methoxyethanamine
CID 93341356
1-(1,3-benzodioxol-5-yl)-N-benzylethane-1,2-diamine
CID 65383583
1-(1,3-benzodioxol-5-yl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine
CID 102912624
1,3-benzodioxol-5-yl-(5-chlorothiophen-2-yl)methanamine
CID 43114603

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(5-bromothiophen-2-yl)ethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(5-bromothiophen-2-yl)ethanamine (CID 83986817) is 2-(1,3-benzodioxol-5-yl)-2-(5-bromothiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-(5-bromothiophen-2-yl)ethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-(5-bromothiophen-2-yl)ethanamine is NCC(c1ccc2c(c1)OCO2)c1ccc(Br)s1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-(5-bromothiophen-2-yl)ethanamine?
The InChIKey is DWPWSKFUFNJRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c14-13-4-3-12(18-13)9(6-15)8-1-2-10-11(5-8)17-7-16-10/h1-5,9H,6-7,15H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-(5-bromothiophen-2-yl)ethanamine?
2-(1,3-benzodioxol-5-yl)-2-(5-bromothiophen-2-yl)ethanamine has a molecular weight of 326.22 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-(5-bromothiophen-2-yl)ethanamine is sourced from PubChem (CID 83986817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).