aniline;5-bromo-2-benzofuran;N-phenyl-2-benzofuran-5-amine

C28H23BrN2O2 — CID 158840189

IUPACaniline;5-bromo-2-benzofuran;N-phenyl-2-benzofuran-5-amine
SMILESBrc1ccc2cocc2c1.Nc1ccccc1.c1ccc(Nc2ccc3cocc3c2)cc1
InChIInChI=1S/C14H11NO.C8H5BrO.C6H7N/c1-2-4-13(5-3-1)15-14-7-6-11-9-16-10-12(11)8-14;9-8-2-1-6-4-10-5-7(6)3-8;7-6-4-2-1-3-5-6/h1-10,15H;1-5H;1-5H,7H2
InChIKeyIYDJABXQXKAERI-UHFFFAOYSA-N
MW499.41 g/mol
LogP8.64
Rot. Bonds2

About aniline;5-bromo-2-benzofuran;N-phenyl-2-benzofuran-5-amine

aniline;5-bromo-2-benzofuran;N-phenyl-2-benzofuran-5-amine (PubChem CID 158840189) has the molecular formula C28H23BrN2O2 and a molecular weight of 499.41 g/mol. Its IUPAC name is aniline;5-bromo-2-benzofuran;N-phenyl-2-benzofuran-5-amine.

Molecular Properties

Compound Nameaniline;5-bromo-2-benzofuran;N-phenyl-2-benzofuran-5-amine
PubChem CID158840189
Molecular FormulaC28H23BrN2O2
Molecular Weight499.41 g/mol
Exact Mass498.09
IUPAC Nameaniline;5-bromo-2-benzofuran;N-phenyl-2-benzofuran-5-amine
SMILESBrc1ccc2cocc2c1.Nc1ccccc1.c1ccc(Nc2ccc3cocc3c2)cc1
InChIInChI=1S/C14H11NO.C8H5BrO.C6H7N/c1-2-4-13(5-3-1)15-14-7-6-11-9-16-10-12(11)8-14;9-8-2-1-6-4-10-5-7(6)3-8;7-6-4-2-1-3-5-6/h1-10,15H;1-5H;1-5H,7H2
InChIKeyIYDJABXQXKAERI-UHFFFAOYSA-N
XLogP8.64
TPSA64.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.41
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N,6-N-diphenylnaphthalene-2,6-diamine
CID 12541294
3-bromo-N-phenylaniline
CID 14958606
1-bromo-4-phenylbenzene;methane;4-phenylaniline;4-phenyl-N-(4-phenylphenyl)aniline
CID 157224558
4-N-(4-anilinophenyl)benzene-1,2,4-triamine
CID 57184309
aniline;N-phenylaniline;phosphoric acid
CID 66746384
4-N-(3-bromophenyl)benzene-1,2,4-triamine
CID 106750334
6-[7-(4-bromophenyl)naphthalen-2-yl]-N-(4-naphthalen-2-ylphenyl)naphthalen-2-amine
CID 156573110
1-bromo-4-phenylbenzene;3-N,3-N-diphenylbenzene-1,3-diamine;3-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 161449790
1-N,4-N-dinaphthalen-2-ylbenzene-1,4-diamine
CID 7142
N-pentacen-2-ylpentacen-2-amine
CID 91227915
3-bromo-9-phenylcarbazole;N,9-diphenylcarbazol-3-amine
CID 161460507
1-N-(6-bromonaphthalen-2-yl)-2-methylbenzene-1,4-diamine
CID 81259489

Frequently Asked Questions

What is the IUPAC name of aniline;5-bromo-2-benzofuran;N-phenyl-2-benzofuran-5-amine?
The IUPAC name of aniline;5-bromo-2-benzofuran;N-phenyl-2-benzofuran-5-amine (CID 158840189) is aniline;5-bromo-2-benzofuran;N-phenyl-2-benzofuran-5-amine.
What is the SMILES notation for aniline;5-bromo-2-benzofuran;N-phenyl-2-benzofuran-5-amine?
The canonical SMILES for aniline;5-bromo-2-benzofuran;N-phenyl-2-benzofuran-5-amine is Brc1ccc2cocc2c1.Nc1ccccc1.c1ccc(Nc2ccc3cocc3c2)cc1.
What is the InChIKey of aniline;5-bromo-2-benzofuran;N-phenyl-2-benzofuran-5-amine?
The InChIKey is IYDJABXQXKAERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO.C8H5BrO.C6H7N/c1-2-4-13(5-3-1)15-14-7-6-11-9-16-10-12(11)8-14;9-8-2-1-6-4-10-5-7(6)3-8;7-6-4-2-1-3-5-6/h1-10,15H;1-5H;1-5H,7H2.
What are the key properties of aniline;5-bromo-2-benzofuran;N-phenyl-2-benzofuran-5-amine?
aniline;5-bromo-2-benzofuran;N-phenyl-2-benzofuran-5-amine has a molecular weight of 499.41 g/mol, XLogP of 8.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;5-bromo-2-benzofuran;N-phenyl-2-benzofuran-5-amine is sourced from PubChem (CID 158840189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).