[5-[(4-bromo-3-methylphenoxy)methyl]furan-2-yl]methanamine

C13H14BrNO2 — CID 83135141

IUPAC[5-[(4-bromo-3-methylphenoxy)methyl]furan-2-yl]methanamine
SMILESCc1cc(OCc2ccc(CN)o2)ccc1Br
InChIInChI=1S/C13H14BrNO2/c1-9-6-10(4-5-13(9)14)16-8-12-3-2-11(7-15)17-12/h2-6H,7-8,15H2,1H3
InChIKeyOBJWQWJBRVSIEM-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.39
Rot. Bonds4

About [5-[(4-bromo-3-methylphenoxy)methyl]furan-2-yl]methanamine

[5-[(4-bromo-3-methylphenoxy)methyl]furan-2-yl]methanamine (PubChem CID 83135141) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is [5-[(4-bromo-3-methylphenoxy)methyl]furan-2-yl]methanamine.

Molecular Properties

Compound Name[5-[(4-bromo-3-methylphenoxy)methyl]furan-2-yl]methanamine
PubChem CID83135141
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name[5-[(4-bromo-3-methylphenoxy)methyl]furan-2-yl]methanamine
SMILESCc1cc(OCc2ccc(CN)o2)ccc1Br
InChIInChI=1S/C13H14BrNO2/c1-9-6-10(4-5-13(9)14)16-8-12-3-2-11(7-15)17-12/h2-6H,7-8,15H2,1H3
InChIKeyOBJWQWJBRVSIEM-UHFFFAOYSA-N
XLogP3.39
TPSA48.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-bromo-3-methylphenoxy)methyl]furan-2-yl]methanamine?
The IUPAC name of [5-[(4-bromo-3-methylphenoxy)methyl]furan-2-yl]methanamine (CID 83135141) is [5-[(4-bromo-3-methylphenoxy)methyl]furan-2-yl]methanamine.
What is the SMILES notation for [5-[(4-bromo-3-methylphenoxy)methyl]furan-2-yl]methanamine?
The canonical SMILES for [5-[(4-bromo-3-methylphenoxy)methyl]furan-2-yl]methanamine is Cc1cc(OCc2ccc(CN)o2)ccc1Br.
What is the InChIKey of [5-[(4-bromo-3-methylphenoxy)methyl]furan-2-yl]methanamine?
The InChIKey is OBJWQWJBRVSIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-9-6-10(4-5-13(9)14)16-8-12-3-2-11(7-15)17-12/h2-6H,7-8,15H2,1H3.
What are the key properties of [5-[(4-bromo-3-methylphenoxy)methyl]furan-2-yl]methanamine?
[5-[(4-bromo-3-methylphenoxy)methyl]furan-2-yl]methanamine has a molecular weight of 296.16 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-bromo-3-methylphenoxy)methyl]furan-2-yl]methanamine is sourced from PubChem (CID 83135141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).