N-[(5-bromo-4,7-dichloro-3-cyclopropyl-1-benzofuran-2-yl)methyl]propan-2-amine

C15H16BrCl2NO — CID 107662984

IUPACN-[(5-bromo-4,7-dichloro-3-cyclopropyl-1-benzofuran-2-yl)methyl]propan-2-amine
SMILESCC(C)NCc1oc2c(Cl)cc(Br)c(Cl)c2c1C1CC1
InChIInChI=1S/C15H16BrCl2NO/c1-7(2)19-6-11-12(8-3-4-8)13-14(18)9(16)5-10(17)15(13)20-11/h5,7-8,19H,3-4,6H2,1-2H3
InChIKeyIOBYKHLMDZCIBS-UHFFFAOYSA-N
MW377.11 g/mol
LogP5.88
Rot. Bonds4

About N-[(5-bromo-4,7-dichloro-3-cyclopropyl-1-benzofuran-2-yl)methyl]propan-2-amine

N-[(5-bromo-4,7-dichloro-3-cyclopropyl-1-benzofuran-2-yl)methyl]propan-2-amine (PubChem CID 107662984) has the molecular formula C15H16BrCl2NO and a molecular weight of 377.11 g/mol. Its IUPAC name is N-[(5-bromo-4,7-dichloro-3-cyclopropyl-1-benzofuran-2-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(5-bromo-4,7-dichloro-3-cyclopropyl-1-benzofuran-2-yl)methyl]propan-2-amine
PubChem CID107662984
Molecular FormulaC15H16BrCl2NO
Molecular Weight377.11 g/mol
Exact Mass374.98
IUPAC NameN-[(5-bromo-4,7-dichloro-3-cyclopropyl-1-benzofuran-2-yl)methyl]propan-2-amine
SMILESCC(C)NCc1oc2c(Cl)cc(Br)c(Cl)c2c1C1CC1
InChIInChI=1S/C15H16BrCl2NO/c1-7(2)19-6-11-12(8-3-4-8)13-14(18)9(16)5-10(17)15(13)20-11/h5,7-8,19H,3-4,6H2,1-2H3
InChIKeyIOBYKHLMDZCIBS-UHFFFAOYSA-N
XLogP5.88
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.11
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(5-bromo-4,7-dichloro-3-cyclopropyl-1-benzofuran-2-yl)methyl]propan-2-amine with MolForge

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Related Compounds

N-[(7-chloro-3-cyclopropyl-5-methyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 114377233
N-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 107662972
1-(7-bromo-5-chloro-3-cyclopropyl-4-fluoro-1-benzofuran-2-yl)-N-methylmethanamine
CID 114042910
N-[(5-bromo-4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]cyclopropanamine
CID 107662996
(4-bromo-7-chloro-3-cyclopropyl-1-benzofuran-2-yl)methanamine
CID 114377361
1-(5-bromo-4,7-dichloro-3-methyl-1-benzofuran-2-yl)-N-methylmethanamine
CID 107662995
N-[[5-bromo-7-chloro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114376058
N-[(7-cyclopropylfuro[2,3-f][1,3]benzodioxol-6-yl)methyl]propan-2-amine
CID 114376554
N-[[5-bromo-4,7-dichloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 107662994
N-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]ethanamine
CID 107662964
N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 81050139
N-[(4,6-dichloro-3-cyclopropyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 114377035

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-4,7-dichloro-3-cyclopropyl-1-benzofuran-2-yl)methyl]propan-2-amine?
The IUPAC name of N-[(5-bromo-4,7-dichloro-3-cyclopropyl-1-benzofuran-2-yl)methyl]propan-2-amine (CID 107662984) is N-[(5-bromo-4,7-dichloro-3-cyclopropyl-1-benzofuran-2-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[(5-bromo-4,7-dichloro-3-cyclopropyl-1-benzofuran-2-yl)methyl]propan-2-amine?
The canonical SMILES for N-[(5-bromo-4,7-dichloro-3-cyclopropyl-1-benzofuran-2-yl)methyl]propan-2-amine is CC(C)NCc1oc2c(Cl)cc(Br)c(Cl)c2c1C1CC1.
What is the InChIKey of N-[(5-bromo-4,7-dichloro-3-cyclopropyl-1-benzofuran-2-yl)methyl]propan-2-amine?
The InChIKey is IOBYKHLMDZCIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrCl2NO/c1-7(2)19-6-11-12(8-3-4-8)13-14(18)9(16)5-10(17)15(13)20-11/h5,7-8,19H,3-4,6H2,1-2H3.
What are the key properties of N-[(5-bromo-4,7-dichloro-3-cyclopropyl-1-benzofuran-2-yl)methyl]propan-2-amine?
N-[(5-bromo-4,7-dichloro-3-cyclopropyl-1-benzofuran-2-yl)methyl]propan-2-amine has a molecular weight of 377.11 g/mol, XLogP of 5.88, 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-3-cyclopropyl-1-benzofuran-2-yl)methyl]propan-2-amine is sourced from PubChem (CID 107662984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).