N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-bromothiophen-2-yl)methanamine

C13H11Br2NO2S — CID 60744317

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-bromothiophen-2-yl)methanamine
SMILESBrc1ccc(CNCc2cc3c(cc2Br)OCO3)s1
InChIInChI=1S/C13H11Br2NO2S/c14-10-4-12-11(17-7-18-12)3-8(10)5-16-6-9-1-2-13(15)19-9/h1-4,16H,5-7H2
InChIKeyMFFILFPRNSZDQC-UHFFFAOYSA-N
MW405.11 g/mol
LogP4.29
Rot. Bonds4

About N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-bromothiophen-2-yl)methanamine

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-bromothiophen-2-yl)methanamine (PubChem CID 60744317) has the molecular formula C13H11Br2NO2S and a molecular weight of 405.11 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-bromothiophen-2-yl)methanamine.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-bromothiophen-2-yl)methanamine
PubChem CID60744317
Molecular FormulaC13H11Br2NO2S
Molecular Weight405.11 g/mol
Exact Mass402.89
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-bromothiophen-2-yl)methanamine
SMILESBrc1ccc(CNCc2cc3c(cc2Br)OCO3)s1
InChIInChI=1S/C13H11Br2NO2S/c14-10-4-12-11(17-7-18-12)3-8(10)5-16-6-9-1-2-13(15)19-9/h1-4,16H,5-7H2
InChIKeyMFFILFPRNSZDQC-UHFFFAOYSA-N
XLogP4.29
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.11
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 28650039
1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)methanamine
CID 60658073
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-3-yl)methanamine
CID 113224545
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 60685789
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,2-difluoroethanamine
CID 115405665
(6-bromo-1,3-benzodioxol-5-yl)methylhydrazine
CID 16772287
1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 62196163
N'-[(6-bromo-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 60887613
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoropropan-1-amine
CID 115733052
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-thiophen-2-ylethanamine
CID 43392051
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43391894

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-bromothiophen-2-yl)methanamine?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-bromothiophen-2-yl)methanamine (CID 60744317) is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-bromothiophen-2-yl)methanamine.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-bromothiophen-2-yl)methanamine?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-bromothiophen-2-yl)methanamine is Brc1ccc(CNCc2cc3c(cc2Br)OCO3)s1.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-bromothiophen-2-yl)methanamine?
The InChIKey is MFFILFPRNSZDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2NO2S/c14-10-4-12-11(17-7-18-12)3-8(10)5-16-6-9-1-2-13(15)19-9/h1-4,16H,5-7H2.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-bromothiophen-2-yl)methanamine?
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-bromothiophen-2-yl)methanamine has a molecular weight of 405.11 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-bromothiophen-2-yl)methanamine is sourced from PubChem (CID 60744317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).