1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]-N-methylmethanamine

C14H14BrCl2NO2 — CID 107661115

IUPAC1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]-N-methylmethanamine
SMILESCNCc1cc(COc2cc(Cl)c(Br)cc2Cl)c(C)o1
InChIInChI=1S/C14H14BrCl2NO2/c1-8-9(3-10(20-8)6-18-2)7-19-14-5-12(16)11(15)4-13(14)17/h3-5,18H,6-7H2,1-2H3
InChIKeyOQEFCPVTADXXCC-UHFFFAOYSA-N
MW379.08 g/mol
LogP4.96
Rot. Bonds5

About 1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]-N-methylmethanamine

1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]-N-methylmethanamine (PubChem CID 107661115) has the molecular formula C14H14BrCl2NO2 and a molecular weight of 379.08 g/mol. Its IUPAC name is 1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]-N-methylmethanamine
PubChem CID107661115
Molecular FormulaC14H14BrCl2NO2
Molecular Weight379.08 g/mol
Exact Mass376.96
IUPAC Name1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]-N-methylmethanamine
SMILESCNCc1cc(COc2cc(Cl)c(Br)cc2Cl)c(C)o1
InChIInChI=1S/C14H14BrCl2NO2/c1-8-9(3-10(20-8)6-18-2)7-19-14-5-12(16)11(15)4-13(14)17/h3-5,18H,6-7H2,1-2H3
InChIKeyOQEFCPVTADXXCC-UHFFFAOYSA-N
XLogP4.96
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.08
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]-N-methylmethanamine (CID 107661115) is 1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]-N-methylmethanamine is CNCc1cc(COc2cc(Cl)c(Br)cc2Cl)c(C)o1.
What is the InChIKey of 1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]-N-methylmethanamine?
The InChIKey is OQEFCPVTADXXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrCl2NO2/c1-8-9(3-10(20-8)6-18-2)7-19-14-5-12(16)11(15)4-13(14)17/h3-5,18H,6-7H2,1-2H3.
What are the key properties of 1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]-N-methylmethanamine?
1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]-N-methylmethanamine has a molecular weight of 379.08 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-methylfuran-2-yl]-N-methylmethanamine is sourced from PubChem (CID 107661115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).