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

C13H12BrNO2S — CID 28650039

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
SMILESBrc1ccc(CNCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C13H12BrNO2S/c14-13-4-2-10(18-13)7-15-6-9-1-3-11-12(5-9)17-8-16-11/h1-5,15H,6-8H2
InChIKeyYPDGQIVOTUBHOJ-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.53
Rot. Bonds4

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

1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine (PubChem CID 28650039) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
PubChem CID28650039
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
SMILESBrc1ccc(CNCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C13H12BrNO2S/c14-13-4-2-10(18-13)7-15-6-9-1-3-11-12(5-9)17-8-16-11/h1-5,15H,6-8H2
InChIKeyYPDGQIVOTUBHOJ-UHFFFAOYSA-N
XLogP3.53
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-bromothiophen-2-yl)methanamine
CID 60744317
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophene-2-carbonitrile
CID 115675347
2-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophen-2-yl]acetic acid
CID 82886489
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]-2-methylguanidine
CID 111379338
1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methylphenyl)methyl]methanamine
CID 115875869
2-(1,3-benzodioxol-5-ylmethyl)-1-[(5-bromothiophen-2-yl)methyl]-3-ethylguanidine
CID 111844277
1-(1,3-benzodioxol-5-yl)-N-[(5-bromofuran-2-yl)methyl]methanamine
CID 28649829
N-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 28643615
1-(5-bromothiophen-2-yl)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
CID 60744423
1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine
CID 43434017
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine (CID 28650039) is 1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine is Brc1ccc(CNCc2ccc3c(c2)OCO3)s1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine?
The InChIKey is YPDGQIVOTUBHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c14-13-4-2-10(18-13)7-15-6-9-1-3-11-12(5-9)17-8-16-11/h1-5,15H,6-8H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine has a molecular weight of 326.22 g/mol, XLogP of 3.53, 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]methanamine is sourced from PubChem (CID 28650039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).