N-[(5-bromo-4,7-dichloro-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine

C13H14BrCl2NO — CID 107662163

IUPACN-[(5-bromo-4,7-dichloro-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc2c(Cl)c(Br)cc(Cl)c2o1
InChIInChI=1S/C13H14BrCl2NO/c1-7(2)5-17-6-8-3-9-12(16)10(14)4-11(15)13(9)18-8/h3-4,7,17H,5-6H2,1-2H3
InChIKeyJCOQSJITAPGWGV-UHFFFAOYSA-N
MW351.07 g/mol
LogP5.25
Rot. Bonds4

About N-[(5-bromo-4,7-dichloro-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine

N-[(5-bromo-4,7-dichloro-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine (PubChem CID 107662163) has the molecular formula C13H14BrCl2NO and a molecular weight of 351.07 g/mol. Its IUPAC name is N-[(5-bromo-4,7-dichloro-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-4,7-dichloro-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
PubChem CID107662163
Molecular FormulaC13H14BrCl2NO
Molecular Weight351.07 g/mol
Exact Mass348.96
IUPAC NameN-[(5-bromo-4,7-dichloro-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc2c(Cl)c(Br)cc(Cl)c2o1
InChIInChI=1S/C13H14BrCl2NO/c1-7(2)5-17-6-8-3-9-12(16)10(14)4-11(15)13(9)18-8/h3-4,7,17H,5-6H2,1-2H3
InChIKeyJCOQSJITAPGWGV-UHFFFAOYSA-N
XLogP5.25
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 ≤ 55.25
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

N-[(5-bromo-7-chloro-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 65438424
N-[(4-bromo-7-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 107287166
N-[(7-chloro-5-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 65440562
N-[(4,5,7-trichloro-1-benzofuran-2-yl)methyl]ethanamine
CID 65439392
N-[(7-bromo-5-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 65438810
N-[[5-bromo-4,7-dichloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 107662994
N-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 115402991
N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 81047737
1-(5-bromo-4,7-dichloro-1-benzofuran-2-yl)-N-methylbutan-1-amine
CID 107662146
N-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]methyl]-2-methylpropan-1-amine
CID 63496647
N-[(4,6-dimethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 65439958
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 17155625

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-4,7-dichloro-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(5-bromo-4,7-dichloro-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine (CID 107662163) is N-[(5-bromo-4,7-dichloro-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(5-bromo-4,7-dichloro-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(5-bromo-4,7-dichloro-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine is CC(C)CNCc1cc2c(Cl)c(Br)cc(Cl)c2o1.
What is the InChIKey of N-[(5-bromo-4,7-dichloro-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine?
The InChIKey is JCOQSJITAPGWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrCl2NO/c1-7(2)5-17-6-8-3-9-12(16)10(14)4-11(15)13(9)18-8/h3-4,7,17H,5-6H2,1-2H3.
What are the key properties of N-[(5-bromo-4,7-dichloro-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine?
N-[(5-bromo-4,7-dichloro-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine has a molecular weight of 351.07 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-4,7-dichloro-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107662163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).