1-(4-bromothiophen-2-yl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine

C13H12Br3NOS — CID 47271899

IUPAC1-(4-bromothiophen-2-yl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine
SMILESCOc1c(Br)cc(Br)cc1CNCc1cc(Br)cs1
InChIInChI=1S/C13H12Br3NOS/c1-18-13-8(2-9(14)4-12(13)16)5-17-6-11-3-10(15)7-19-11/h2-4,7,17H,5-6H2,1H3
InChIKeyJGHPHILTUATIKH-UHFFFAOYSA-N
MW470.02 g/mol
LogP5.33
Rot. Bonds5

About 1-(4-bromothiophen-2-yl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine

1-(4-bromothiophen-2-yl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine (PubChem CID 47271899) has the molecular formula C13H12Br3NOS and a molecular weight of 470.02 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine
PubChem CID47271899
Molecular FormulaC13H12Br3NOS
Molecular Weight470.02 g/mol
Exact Mass466.82
IUPAC Name1-(4-bromothiophen-2-yl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine
SMILESCOc1c(Br)cc(Br)cc1CNCc1cc(Br)cs1
InChIInChI=1S/C13H12Br3NOS/c1-18-13-8(2-9(14)4-12(13)16)5-17-6-11-3-10(15)7-19-11/h2-4,7,17H,5-6H2,1H3
InChIKeyJGHPHILTUATIKH-UHFFFAOYSA-N
XLogP5.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.02
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-1-(2,4,5-trimethoxyphenyl)methanamine
CID 60664778
2-[(3,5-dibromo-2-methoxyphenyl)methylamino]ethanol;hydrochloride
CID 17290053
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,2-difluoroethanamine
CID 115405637
[4-[[(3,5-dibromo-2-methoxyphenyl)methylamino]methyl]phenyl]methanol
CID 107230240
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2-fluorophenyl)methanamine
CID 43221034
1-(2-bromo-5-fluorophenyl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine
CID 63452417
2,4,6-tribromo-N-[(3,5-dibromo-2-methoxyphenyl)methyl]aniline
CID 63425377
1-(3,5-dibromo-2-methoxyphenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103738789
1-(3,5-dibromo-2-methoxyphenyl)-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 63305426
1-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-[(4-bromothiophen-2-yl)methyl]methanamine
CID 60958221
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4715898
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]propane-1,2-diol
CID 66176532

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine?
The IUPAC name of 1-(4-bromothiophen-2-yl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine (CID 47271899) is 1-(4-bromothiophen-2-yl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine is COc1c(Br)cc(Br)cc1CNCc1cc(Br)cs1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine?
The InChIKey is JGHPHILTUATIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br3NOS/c1-18-13-8(2-9(14)4-12(13)16)5-17-6-11-3-10(15)7-19-11/h2-4,7,17H,5-6H2,1H3.
What are the key properties of 1-(4-bromothiophen-2-yl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine?
1-(4-bromothiophen-2-yl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine has a molecular weight of 470.02 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine is sourced from PubChem (CID 47271899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).