N-[(4,5-dibromofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)aniline

C15H13Br2N3O — CID 62083428

IUPACN-[(4,5-dibromofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)aniline
SMILESBrc1cc(CNc2cccc(Cn3ccnc3)c2)oc1Br
InChIInChI=1S/C15H13Br2N3O/c16-14-7-13(21-15(14)17)8-19-12-3-1-2-11(6-12)9-20-5-4-18-10-20/h1-7,10,19H,8-9H2
InChIKeyLFCRHMUAZBNAFI-UHFFFAOYSA-N
MW411.10 g/mol
LogP4.66
Rot. Bonds5

About N-[(4,5-dibromofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)aniline

N-[(4,5-dibromofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)aniline (PubChem CID 62083428) has the molecular formula C15H13Br2N3O and a molecular weight of 411.10 g/mol. Its IUPAC name is N-[(4,5-dibromofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-[(4,5-dibromofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)aniline
PubChem CID62083428
Molecular FormulaC15H13Br2N3O
Molecular Weight411.10 g/mol
Exact Mass408.94
IUPAC NameN-[(4,5-dibromofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)aniline
SMILESBrc1cc(CNc2cccc(Cn3ccnc3)c2)oc1Br
InChIInChI=1S/C15H13Br2N3O/c16-14-7-13(21-15(14)17)8-19-12-3-1-2-11(6-12)9-20-5-4-18-10-20/h1-7,10,19H,8-9H2
InChIKeyLFCRHMUAZBNAFI-UHFFFAOYSA-N
XLogP4.66
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.10
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)aniline?
The IUPAC name of N-[(4,5-dibromofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)aniline (CID 62083428) is N-[(4,5-dibromofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)aniline.
What is the SMILES notation for N-[(4,5-dibromofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)aniline?
The canonical SMILES for N-[(4,5-dibromofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)aniline is Brc1cc(CNc2cccc(Cn3ccnc3)c2)oc1Br.
What is the InChIKey of N-[(4,5-dibromofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)aniline?
The InChIKey is LFCRHMUAZBNAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2N3O/c16-14-7-13(21-15(14)17)8-19-12-3-1-2-11(6-12)9-20-5-4-18-10-20/h1-7,10,19H,8-9H2.
What are the key properties of N-[(4,5-dibromofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)aniline?
N-[(4,5-dibromofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)aniline has a molecular weight of 411.10 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromofuran-2-yl)methyl]-3-(imidazol-1-ylmethyl)aniline is sourced from PubChem (CID 62083428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).