1-[5-(4-bromo-2,6-dichlorophenyl)furan-2-yl]-N-methylethanamine

C13H12BrCl2NO — CID 55083769

IUPAC1-[5-(4-bromo-2,6-dichlorophenyl)furan-2-yl]-N-methylethanamine
SMILESCNC(C)c1ccc(-c2c(Cl)cc(Br)cc2Cl)o1
InChIInChI=1S/C13H12BrCl2NO/c1-7(17-2)11-3-4-12(18-11)13-9(15)5-8(14)6-10(13)16/h3-7,17H,1-2H3
InChIKeyBLHYVITUKIJMHG-UHFFFAOYSA-N
MW349.06 g/mol
LogP5.30
Rot. Bonds3

About 1-[5-(4-bromo-2,6-dichlorophenyl)furan-2-yl]-N-methylethanamine

1-[5-(4-bromo-2,6-dichlorophenyl)furan-2-yl]-N-methylethanamine (PubChem CID 55083769) has the molecular formula C13H12BrCl2NO and a molecular weight of 349.06 g/mol. Its IUPAC name is 1-[5-(4-bromo-2,6-dichlorophenyl)furan-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[5-(4-bromo-2,6-dichlorophenyl)furan-2-yl]-N-methylethanamine
PubChem CID55083769
Molecular FormulaC13H12BrCl2NO
Molecular Weight349.06 g/mol
Exact Mass346.95
IUPAC Name1-[5-(4-bromo-2,6-dichlorophenyl)furan-2-yl]-N-methylethanamine
SMILESCNC(C)c1ccc(-c2c(Cl)cc(Br)cc2Cl)o1
InChIInChI=1S/C13H12BrCl2NO/c1-7(17-2)11-3-4-12(18-11)13-9(15)5-8(14)6-10(13)16/h3-7,17H,1-2H3
InChIKeyBLHYVITUKIJMHG-UHFFFAOYSA-N
XLogP5.30
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.06
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromo-2,6-dichlorophenyl)furan-2-yl]-N-methylethanamine?
The IUPAC name of 1-[5-(4-bromo-2,6-dichlorophenyl)furan-2-yl]-N-methylethanamine (CID 55083769) is 1-[5-(4-bromo-2,6-dichlorophenyl)furan-2-yl]-N-methylethanamine.
What is the SMILES notation for 1-[5-(4-bromo-2,6-dichlorophenyl)furan-2-yl]-N-methylethanamine?
The canonical SMILES for 1-[5-(4-bromo-2,6-dichlorophenyl)furan-2-yl]-N-methylethanamine is CNC(C)c1ccc(-c2c(Cl)cc(Br)cc2Cl)o1.
What is the InChIKey of 1-[5-(4-bromo-2,6-dichlorophenyl)furan-2-yl]-N-methylethanamine?
The InChIKey is BLHYVITUKIJMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrCl2NO/c1-7(17-2)11-3-4-12(18-11)13-9(15)5-8(14)6-10(13)16/h3-7,17H,1-2H3.
What are the key properties of 1-[5-(4-bromo-2,6-dichlorophenyl)furan-2-yl]-N-methylethanamine?
1-[5-(4-bromo-2,6-dichlorophenyl)furan-2-yl]-N-methylethanamine has a molecular weight of 349.06 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromo-2,6-dichlorophenyl)furan-2-yl]-N-methylethanamine is sourced from PubChem (CID 55083769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).