3-[(4-bromophenoxy)methyl]-1-benzofuran-7-amine

C15H12BrNO2 — CID 117181089

IUPAC3-[(4-bromophenoxy)methyl]-1-benzofuran-7-amine
SMILESNc1cccc2c(COc3ccc(Br)cc3)coc12
InChIInChI=1S/C15H12BrNO2/c16-11-4-6-12(7-5-11)18-8-10-9-19-15-13(10)2-1-3-14(15)17/h1-7,9H,8,17H2
InChIKeyZTQLDXGRLGTCTA-UHFFFAOYSA-N
MW318.17 g/mol
LogP4.36
Rot. Bonds3

About 3-[(4-bromophenoxy)methyl]-1-benzofuran-7-amine

3-[(4-bromophenoxy)methyl]-1-benzofuran-7-amine (PubChem CID 117181089) has the molecular formula C15H12BrNO2 and a molecular weight of 318.17 g/mol. Its IUPAC name is 3-[(4-bromophenoxy)methyl]-1-benzofuran-7-amine.

Molecular Properties

Compound Name3-[(4-bromophenoxy)methyl]-1-benzofuran-7-amine
PubChem CID117181089
Molecular FormulaC15H12BrNO2
Molecular Weight318.17 g/mol
Exact Mass317.01
IUPAC Name3-[(4-bromophenoxy)methyl]-1-benzofuran-7-amine
SMILESNc1cccc2c(COc3ccc(Br)cc3)coc12
InChIInChI=1S/C15H12BrNO2/c16-11-4-6-12(7-5-11)18-8-10-9-19-15-13(10)2-1-3-14(15)17/h1-7,9H,8,17H2
InChIKeyZTQLDXGRLGTCTA-UHFFFAOYSA-N
XLogP4.36
TPSA48.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(phenoxymethyl)-1-benzofuran-7-amine
CID 117181023
3-[(4-methylphenoxy)methyl]-1-benzofuran-7-amine
CID 117181082
3-[[4-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-7-amine
CID 117181079
3-[(4-bromophenoxy)methyl]-1-benzofuran-4-amine
CID 117170407
3-[(4-hydroxyphenoxy)methyl]-1-benzofuran-7-ol
CID 117181099
3-(ethoxymethyl)-1-benzofuran-7-amine
CID 117181114
7-chloro-3-[(4-fluorophenoxy)methyl]-1-benzofuran
CID 117181095
3-[(4-bromophenoxy)methyl]chromen-4-one
CID 166068093
3-[(4-chlorophenoxy)methyl]-7-methyl-1-benzofuran
CID 117186097
7-fluoro-3-[[4-(trifluoromethyl)phenoxy]methyl]-1-benzofuran
CID 117181081
3-[(4-fluorophenoxy)methyl]-1-benzofuran-7-carboxylic acid
CID 117181176
3-[(4-methoxyphenoxy)methyl]-1-benzofuran-7-carboxylic acid
CID 117181179

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenoxy)methyl]-1-benzofuran-7-amine?
The IUPAC name of 3-[(4-bromophenoxy)methyl]-1-benzofuran-7-amine (CID 117181089) is 3-[(4-bromophenoxy)methyl]-1-benzofuran-7-amine.
What is the SMILES notation for 3-[(4-bromophenoxy)methyl]-1-benzofuran-7-amine?
The canonical SMILES for 3-[(4-bromophenoxy)methyl]-1-benzofuran-7-amine is Nc1cccc2c(COc3ccc(Br)cc3)coc12.
What is the InChIKey of 3-[(4-bromophenoxy)methyl]-1-benzofuran-7-amine?
The InChIKey is ZTQLDXGRLGTCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2/c16-11-4-6-12(7-5-11)18-8-10-9-19-15-13(10)2-1-3-14(15)17/h1-7,9H,8,17H2.
What are the key properties of 3-[(4-bromophenoxy)methyl]-1-benzofuran-7-amine?
3-[(4-bromophenoxy)methyl]-1-benzofuran-7-amine has a molecular weight of 318.17 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenoxy)methyl]-1-benzofuran-7-amine is sourced from PubChem (CID 117181089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).