N-[(3-bromofuran-2-yl)methyl]-3-pyrrol-1-ylaniline

C15H13BrN2O — CID 106885238

IUPACN-[(3-bromofuran-2-yl)methyl]-3-pyrrol-1-ylaniline
SMILESBrc1ccoc1CNc1cccc(-n2cccc2)c1
InChIInChI=1S/C15H13BrN2O/c16-14-6-9-19-15(14)11-17-12-4-3-5-13(10-12)18-7-1-2-8-18/h1-10,17H,11H2
InChIKeyRQYHKHJMTDHZOR-UHFFFAOYSA-N
MW317.19 g/mol
LogP4.44
Rot. Bonds4

About N-[(3-bromofuran-2-yl)methyl]-3-pyrrol-1-ylaniline

N-[(3-bromofuran-2-yl)methyl]-3-pyrrol-1-ylaniline (PubChem CID 106885238) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is N-[(3-bromofuran-2-yl)methyl]-3-pyrrol-1-ylaniline.

Molecular Properties

Compound NameN-[(3-bromofuran-2-yl)methyl]-3-pyrrol-1-ylaniline
PubChem CID106885238
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC NameN-[(3-bromofuran-2-yl)methyl]-3-pyrrol-1-ylaniline
SMILESBrc1ccoc1CNc1cccc(-n2cccc2)c1
InChIInChI=1S/C15H13BrN2O/c16-14-6-9-19-15(14)11-17-12-4-3-5-13(10-12)18-7-1-2-8-18/h1-10,17H,11H2
InChIKeyRQYHKHJMTDHZOR-UHFFFAOYSA-N
XLogP4.44
TPSA30.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromofuran-2-yl)methyl]-3-pyrrol-1-ylaniline?
The IUPAC name of N-[(3-bromofuran-2-yl)methyl]-3-pyrrol-1-ylaniline (CID 106885238) is N-[(3-bromofuran-2-yl)methyl]-3-pyrrol-1-ylaniline.
What is the SMILES notation for N-[(3-bromofuran-2-yl)methyl]-3-pyrrol-1-ylaniline?
The canonical SMILES for N-[(3-bromofuran-2-yl)methyl]-3-pyrrol-1-ylaniline is Brc1ccoc1CNc1cccc(-n2cccc2)c1.
What is the InChIKey of N-[(3-bromofuran-2-yl)methyl]-3-pyrrol-1-ylaniline?
The InChIKey is RQYHKHJMTDHZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O/c16-14-6-9-19-15(14)11-17-12-4-3-5-13(10-12)18-7-1-2-8-18/h1-10,17H,11H2.
What are the key properties of N-[(3-bromofuran-2-yl)methyl]-3-pyrrol-1-ylaniline?
N-[(3-bromofuran-2-yl)methyl]-3-pyrrol-1-ylaniline has a molecular weight of 317.19 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromofuran-2-yl)methyl]-3-pyrrol-1-ylaniline is sourced from PubChem (CID 106885238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).