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

C15H18BrCl2NO — CID 107662972

IUPACN-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]propan-2-amine
SMILESCCCc1c(CNC(C)C)oc2c(Cl)cc(Br)c(Cl)c12
InChIInChI=1S/C15H18BrCl2NO/c1-4-5-9-12(7-19-8(2)3)20-15-11(17)6-10(16)14(18)13(9)15/h6,8,19H,4-5,7H2,1-3H3
InChIKeyPEKFPGJMJVADGI-UHFFFAOYSA-N
MW379.13 g/mol
LogP5.95
Rot. Bonds5

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

N-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]propan-2-amine (PubChem CID 107662972) has the molecular formula C15H18BrCl2NO and a molecular weight of 379.13 g/mol. Its IUPAC name is N-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]propan-2-amine
PubChem CID107662972
Molecular FormulaC15H18BrCl2NO
Molecular Weight379.13 g/mol
Exact Mass376.99
IUPAC NameN-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]propan-2-amine
SMILESCCCc1c(CNC(C)C)oc2c(Cl)cc(Br)c(Cl)c12
InChIInChI=1S/C15H18BrCl2NO/c1-4-5-9-12(7-19-8(2)3)20-15-11(17)6-10(16)14(18)13(9)15/h6,8,19H,4-5,7H2,1-3H3
InChIKeyPEKFPGJMJVADGI-UHFFFAOYSA-N
XLogP5.95
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.13
LogP ≤ 55.95
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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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]propan-2-amine?
The IUPAC name of N-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]propan-2-amine (CID 107662972) is N-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]propan-2-amine?
The canonical SMILES for N-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]propan-2-amine is CCCc1c(CNC(C)C)oc2c(Cl)cc(Br)c(Cl)c12.
What is the InChIKey of N-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]propan-2-amine?
The InChIKey is PEKFPGJMJVADGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrCl2NO/c1-4-5-9-12(7-19-8(2)3)20-15-11(17)6-10(16)14(18)13(9)15/h6,8,19H,4-5,7H2,1-3H3.
What are the key properties of N-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]propan-2-amine?
N-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]propan-2-amine has a molecular weight of 379.13 g/mol, XLogP of 5.95, 5 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-propyl-1-benzofuran-2-yl)methyl]propan-2-amine is sourced from PubChem (CID 107662972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).