1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine

C14H12Br3NOS — CID 102837382

IUPAC1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine
SMILESBrc1cc2c(c(CNCc3cc(Br)c(Br)s3)c1)OCC2
InChIInChI=1S/C14H12Br3NOS/c15-10-3-8-1-2-19-13(8)9(4-10)6-18-7-11-5-12(16)14(17)20-11/h3-5,18H,1-2,6-7H2
InChIKeyZMRRXGYERPBBOA-UHFFFAOYSA-N
MW482.04 g/mol
LogP5.26
Rot. Bonds4

About 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine (PubChem CID 102837382) has the molecular formula C14H12Br3NOS and a molecular weight of 482.04 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine
PubChem CID102837382
Molecular FormulaC14H12Br3NOS
Molecular Weight482.04 g/mol
Exact Mass478.82
IUPAC Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine
SMILESBrc1cc2c(c(CNCc3cc(Br)c(Br)s3)c1)OCC2
InChIInChI=1S/C14H12Br3NOS/c15-10-3-8-1-2-19-13(8)9(4-10)6-18-7-11-5-12(16)14(17)20-11/h3-5,18H,1-2,6-7H2
InChIKeyZMRRXGYERPBBOA-UHFFFAOYSA-N
XLogP5.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.04
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(4-chlorothiophen-2-yl)methyl]methanamine
CID 104702251
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]methanamine
CID 104702070
4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]butan-1-amine
CID 106844878
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine
CID 104702279
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(thian-4-yl)methanamine
CID 104754801
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-cycloheptylmethanamine
CID 104702152
3-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]cyclobutan-1-ol
CID 113403290
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(4-fluoro-2-methylphenyl)methanamine
CID 104702272
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine
CID 104702175
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylsulfanylpropan-1-amine
CID 113449648
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]butan-2-ol
CID 113403288
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 113449635

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine (CID 102837382) is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine is Brc1cc2c(c(CNCc3cc(Br)c(Br)s3)c1)OCC2.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine?
The InChIKey is ZMRRXGYERPBBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br3NOS/c15-10-3-8-1-2-19-13(8)9(4-10)6-18-7-11-5-12(16)14(17)20-11/h3-5,18H,1-2,6-7H2.
What are the key properties of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine?
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine has a molecular weight of 482.04 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine is sourced from PubChem (CID 102837382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).