N-[(4-bromo-3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine

C15H15BrClNO — CID 103581556

IUPACN-[(4-bromo-3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESClc1cc(CNC2CCCc3occc32)ccc1Br
InChIInChI=1S/C15H15BrClNO/c16-12-5-4-10(8-13(12)17)9-18-14-2-1-3-15-11(14)6-7-19-15/h4-8,14,18H,1-3,9H2
InChIKeyHQCFGEVVKBBLNT-UHFFFAOYSA-N
MW340.65 g/mol
LogP4.86
Rot. Bonds3

About N-[(4-bromo-3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine

N-[(4-bromo-3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine (PubChem CID 103581556) has the molecular formula C15H15BrClNO and a molecular weight of 340.65 g/mol. Its IUPAC name is N-[(4-bromo-3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
PubChem CID103581556
Molecular FormulaC15H15BrClNO
Molecular Weight340.65 g/mol
Exact Mass339.00
IUPAC NameN-[(4-bromo-3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESClc1cc(CNC2CCCc3occc32)ccc1Br
InChIInChI=1S/C15H15BrClNO/c16-12-5-4-10(8-13(12)17)9-18-14-2-1-3-15-11(14)6-7-19-15/h4-8,14,18H,1-3,9H2
InChIKeyHQCFGEVVKBBLNT-UHFFFAOYSA-N
XLogP4.86
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.65
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine (CID 103581556) is N-[(4-bromo-3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine.
What is the SMILES notation for N-[(4-bromo-3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The canonical SMILES for N-[(4-bromo-3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine is Clc1cc(CNC2CCCc3occc32)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The InChIKey is HQCFGEVVKBBLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNO/c16-12-5-4-10(8-13(12)17)9-18-14-2-1-3-15-11(14)6-7-19-15/h4-8,14,18H,1-3,9H2.
What are the key properties of N-[(4-bromo-3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
N-[(4-bromo-3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine has a molecular weight of 340.65 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine is sourced from PubChem (CID 103581556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).