1-(5-bromo-4,7-dichloro-1-benzofuran-2-yl)-N-methylbutan-1-amine

C13H14BrCl2NO — CID 107662146

IUPAC1-(5-bromo-4,7-dichloro-1-benzofuran-2-yl)-N-methylbutan-1-amine
SMILESCCCC(NC)c1cc2c(Cl)c(Br)cc(Cl)c2o1
InChIInChI=1S/C13H14BrCl2NO/c1-3-4-10(17-2)11-5-7-12(16)8(14)6-9(15)13(7)18-11/h5-6,10,17H,3-4H2,1-2H3
InChIKeyCZVHQTQPQGFDKN-UHFFFAOYSA-N
MW351.07 g/mol
LogP5.56
Rot. Bonds4

About 1-(5-bromo-4,7-dichloro-1-benzofuran-2-yl)-N-methylbutan-1-amine

1-(5-bromo-4,7-dichloro-1-benzofuran-2-yl)-N-methylbutan-1-amine (PubChem CID 107662146) has the molecular formula C13H14BrCl2NO and a molecular weight of 351.07 g/mol. Its IUPAC name is 1-(5-bromo-4,7-dichloro-1-benzofuran-2-yl)-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-4,7-dichloro-1-benzofuran-2-yl)-N-methylbutan-1-amine
PubChem CID107662146
Molecular FormulaC13H14BrCl2NO
Molecular Weight351.07 g/mol
Exact Mass348.96
IUPAC Name1-(5-bromo-4,7-dichloro-1-benzofuran-2-yl)-N-methylbutan-1-amine
SMILESCCCC(NC)c1cc2c(Cl)c(Br)cc(Cl)c2o1
InChIInChI=1S/C13H14BrCl2NO/c1-3-4-10(17-2)11-5-7-12(16)8(14)6-9(15)13(7)18-11/h5-6,10,17H,3-4H2,1-2H3
InChIKeyCZVHQTQPQGFDKN-UHFFFAOYSA-N
XLogP5.56
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.07
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(7-chloro-4-methyl-1-benzofuran-2-yl)-N-methylbutan-1-amine
CID 65438491
1-(7-chloro-1-benzofuran-2-yl)-N-methylbutan-1-amine
CID 65440764
1-(7-bromo-1-benzofuran-2-yl)-N-methylbutan-1-amine
CID 65438862
N-[(5-bromo-4,7-dichloro-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 107662163
1-(4,6-dimethyl-1-benzofuran-2-yl)-N-methylbutan-1-amine
CID 65439436
1-(6,7-dichloro-1-benzofuran-2-yl)-N-methylpropan-1-amine
CID 65440191
1-(2,5-dichlorophenyl)-N-methylbutan-1-amine
CID 43486635
1-(7-bromo-5-methyl-1-benzofuran-2-yl)-N-ethylbutan-1-amine
CID 65438665
1-(2-chlorophenyl)-N-methylbutan-1-amine
CID 61030154
1-(3-bromo-4-chlorophenyl)-N-methylhexan-1-amine
CID 115567316
1-(2,4-dibromophenyl)-N,3-dimethylhexan-1-amine
CID 107945526
1-(4-bromo-2-chlorophenyl)-N-methylundecan-1-amine
CID 115845773

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4,7-dichloro-1-benzofuran-2-yl)-N-methylbutan-1-amine?
The IUPAC name of 1-(5-bromo-4,7-dichloro-1-benzofuran-2-yl)-N-methylbutan-1-amine (CID 107662146) is 1-(5-bromo-4,7-dichloro-1-benzofuran-2-yl)-N-methylbutan-1-amine.
What is the SMILES notation for 1-(5-bromo-4,7-dichloro-1-benzofuran-2-yl)-N-methylbutan-1-amine?
The canonical SMILES for 1-(5-bromo-4,7-dichloro-1-benzofuran-2-yl)-N-methylbutan-1-amine is CCCC(NC)c1cc2c(Cl)c(Br)cc(Cl)c2o1.
What is the InChIKey of 1-(5-bromo-4,7-dichloro-1-benzofuran-2-yl)-N-methylbutan-1-amine?
The InChIKey is CZVHQTQPQGFDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrCl2NO/c1-3-4-10(17-2)11-5-7-12(16)8(14)6-9(15)13(7)18-11/h5-6,10,17H,3-4H2,1-2H3.
What are the key properties of 1-(5-bromo-4,7-dichloro-1-benzofuran-2-yl)-N-methylbutan-1-amine?
1-(5-bromo-4,7-dichloro-1-benzofuran-2-yl)-N-methylbutan-1-amine has a molecular weight of 351.07 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4,7-dichloro-1-benzofuran-2-yl)-N-methylbutan-1-amine is sourced from PubChem (CID 107662146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).