1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine

C14H14BrNO2S — CID 43434017

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine
SMILESCC(NCc1ccc(Br)s1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H14BrNO2S/c1-9(16-7-11-3-5-14(15)19-11)10-2-4-12-13(6-10)18-8-17-12/h2-6,9,16H,7-8H2,1H3
InChIKeyWLRSWPIDXXEOHT-UHFFFAOYSA-N
MW340.24 g/mol
LogP4.09
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine

1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine (PubChem CID 43434017) has the molecular formula C14H14BrNO2S and a molecular weight of 340.24 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine
PubChem CID43434017
Molecular FormulaC14H14BrNO2S
Molecular Weight340.24 g/mol
Exact Mass338.99
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine
SMILESCC(NCc1ccc(Br)s1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H14BrNO2S/c1-9(16-7-11-3-5-14(15)19-11)10-2-4-12-13(6-10)18-8-17-12/h2-6,9,16H,7-8H2,1H3
InChIKeyWLRSWPIDXXEOHT-UHFFFAOYSA-N
XLogP4.09
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(4-bromophenyl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine
CID 78921804
5-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-N,N-diethyl-1,3-thiazol-2-amine
CID 119114085
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine
CID 43181438
1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 28650039
1-(1,3-benzodioxol-5-yl)-N-(cyclobutylmethyl)ethanamine
CID 43298420
1-(1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine
CID 43689423
2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160
1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
CID 43499381
(1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 30613755
1-(1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine
CID 106393940
1-(1,3-benzodioxol-5-yl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43689420
3-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]cyclobutan-1-ol
CID 66006062

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine (CID 43434017) is 1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine is CC(NCc1ccc(Br)s1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine?
The InChIKey is WLRSWPIDXXEOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S/c1-9(16-7-11-3-5-14(15)19-11)10-2-4-12-13(6-10)18-8-17-12/h2-6,9,16H,7-8H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine?
1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine has a molecular weight of 340.24 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 43434017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).