2,5-dibromo-N-[furan-2-yl(phenyl)methyl]aniline

C17H13Br2NO — CID 43736789

IUPAC2,5-dibromo-N-[furan-2-yl(phenyl)methyl]aniline
SMILESBrc1ccc(Br)c(NC(c2ccccc2)c2ccco2)c1
InChIInChI=1S/C17H13Br2NO/c18-13-8-9-14(19)15(11-13)20-17(16-7-4-10-21-16)12-5-2-1-3-6-12/h1-11,17,20H
InChIKeyIAWSCBBXZLOANA-UHFFFAOYSA-N
MW407.11 g/mol
LogP6.01
Rot. Bonds4

About 2,5-dibromo-N-[furan-2-yl(phenyl)methyl]aniline

2,5-dibromo-N-[furan-2-yl(phenyl)methyl]aniline (PubChem CID 43736789) has the molecular formula C17H13Br2NO and a molecular weight of 407.11 g/mol. Its IUPAC name is 2,5-dibromo-N-[furan-2-yl(phenyl)methyl]aniline.

Molecular Properties

Compound Name2,5-dibromo-N-[furan-2-yl(phenyl)methyl]aniline
PubChem CID43736789
Molecular FormulaC17H13Br2NO
Molecular Weight407.11 g/mol
Exact Mass404.94
IUPAC Name2,5-dibromo-N-[furan-2-yl(phenyl)methyl]aniline
SMILESBrc1ccc(Br)c(NC(c2ccccc2)c2ccco2)c1
InChIInChI=1S/C17H13Br2NO/c18-13-8-9-14(19)15(11-13)20-17(16-7-4-10-21-16)12-5-2-1-3-6-12/h1-11,17,20H
InChIKeyIAWSCBBXZLOANA-UHFFFAOYSA-N
XLogP6.01
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.11
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[furan-2-yl(phenyl)methyl]aniline?
The IUPAC name of 2,5-dibromo-N-[furan-2-yl(phenyl)methyl]aniline (CID 43736789) is 2,5-dibromo-N-[furan-2-yl(phenyl)methyl]aniline.
What is the SMILES notation for 2,5-dibromo-N-[furan-2-yl(phenyl)methyl]aniline?
The canonical SMILES for 2,5-dibromo-N-[furan-2-yl(phenyl)methyl]aniline is Brc1ccc(Br)c(NC(c2ccccc2)c2ccco2)c1.
What is the InChIKey of 2,5-dibromo-N-[furan-2-yl(phenyl)methyl]aniline?
The InChIKey is IAWSCBBXZLOANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br2NO/c18-13-8-9-14(19)15(11-13)20-17(16-7-4-10-21-16)12-5-2-1-3-6-12/h1-11,17,20H.
What are the key properties of 2,5-dibromo-N-[furan-2-yl(phenyl)methyl]aniline?
2,5-dibromo-N-[furan-2-yl(phenyl)methyl]aniline has a molecular weight of 407.11 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[furan-2-yl(phenyl)methyl]aniline is sourced from PubChem (CID 43736789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).