1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]-N-methylethanamine

C13H13BrN2O3 — CID 79768167

IUPAC1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]-N-methylethanamine
SMILESCNC(C)c1ccc(-c2ccc(Br)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C13H13BrN2O3/c1-8(15-2)12-5-6-13(19-12)9-3-4-10(14)11(7-9)16(17)18/h3-8,15H,1-2H3
InChIKeyZMCRKOPPCBLCFZ-UHFFFAOYSA-N
MW325.16 g/mol
LogP3.90
Rot. Bonds4

About 1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]-N-methylethanamine

1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]-N-methylethanamine (PubChem CID 79768167) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]-N-methylethanamine
PubChem CID79768167
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]-N-methylethanamine
SMILESCNC(C)c1ccc(-c2ccc(Br)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C13H13BrN2O3/c1-8(15-2)12-5-6-13(19-12)9-3-4-10(14)11(7-9)16(17)18/h3-8,15H,1-2H3
InChIKeyZMCRKOPPCBLCFZ-UHFFFAOYSA-N
XLogP3.90
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(3-Nitrophenyl)-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 3103390
N,N-Diethyl-N-((5-(3-nitrophenyl)-2-furyl)methyl)ethanaminium bromide
CID 12631407
Triethyl-[[5-(3-nitrophenyl)furan-2-yl]methyl]azanium
CID 12631408
1-(4-fluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43481225
1-(2,5-difluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43482844
N-methyl-1-(5-nitrofuran-2-yl)-1-(2,4,6-trifluorophenyl)methanamine
CID 43483140
1-(2,4-difluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43484062
1-(3,4-difluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43484508
N-[(4-fluorophenyl)-(5-nitrofuran-2-yl)methyl]ethanamine
CID 43488789
N-[(2,5-difluorophenyl)-(5-nitrofuran-2-yl)methyl]ethanamine
CID 43490131
N-[(5-nitrofuran-2-yl)-(2,4,6-trifluorophenyl)methyl]ethanamine
CID 43490338
N-[(2,4-difluorophenyl)-(5-nitrofuran-2-yl)methyl]ethanamine
CID 43490982

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]-N-methylethanamine?
The IUPAC name of 1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]-N-methylethanamine (CID 79768167) is 1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]-N-methylethanamine.
What is the SMILES notation for 1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]-N-methylethanamine?
The canonical SMILES for 1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]-N-methylethanamine is CNC(C)c1ccc(-c2ccc(Br)c([N+](=O)[O-])c2)o1.
What is the InChIKey of 1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]-N-methylethanamine?
The InChIKey is ZMCRKOPPCBLCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-8(15-2)12-5-6-13(19-12)9-3-4-10(14)11(7-9)16(17)18/h3-8,15H,1-2H3.
What are the key properties of 1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]-N-methylethanamine?
1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]-N-methylethanamine has a molecular weight of 325.16 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]-N-methylethanamine is sourced from PubChem (CID 79768167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).