2-[2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylamino]ethoxy]ethanol

C15H17BrN2O5 — CID 119111861

IUPAC2-[2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylamino]ethoxy]ethanol
SMILESO=[N+]([O-])c1ccc(-c2ccc(CNCCOCCO)o2)c(Br)c1
InChIInChI=1S/C15H17BrN2O5/c16-14-9-11(18(20)21)1-3-13(14)15-4-2-12(23-15)10-17-5-7-22-8-6-19/h1-4,9,17,19H,5-8,10H2
InChIKeyWSBFHIIIQVRAMR-UHFFFAOYSA-N
MW385.21 g/mol
LogP2.72
Rot. Bonds9

About 2-[2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylamino]ethoxy]ethanol

2-[2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylamino]ethoxy]ethanol (PubChem CID 119111861) has the molecular formula C15H17BrN2O5 and a molecular weight of 385.21 g/mol. Its IUPAC name is 2-[2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylamino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylamino]ethoxy]ethanol
PubChem CID119111861
Molecular FormulaC15H17BrN2O5
Molecular Weight385.21 g/mol
Exact Mass384.03
IUPAC Name2-[2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylamino]ethoxy]ethanol
SMILESO=[N+]([O-])c1ccc(-c2ccc(CNCCOCCO)o2)c(Br)c1
InChIInChI=1S/C15H17BrN2O5/c16-14-9-11(18(20)21)1-3-13(14)15-4-2-12(23-15)10-17-5-7-22-8-6-19/h1-4,9,17,19H,5-8,10H2
InChIKeyWSBFHIIIQVRAMR-UHFFFAOYSA-N
XLogP2.72
TPSA97.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.21
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-ethoxyethanamine
CID 119108100
N'-(2-chloro-4-nitrophenyl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethane-1,2-diamine;hydrochloride
CID 17213061
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine
CID 119107664
2-[2-[[5-(3-chlorophenyl)furan-2-yl]methylamino]ethoxy]ethanol
CID 17156363
5-(2-bromo-4-nitrophenyl)furan-2-carbonyl chloride
CID 23009302
2-[2-[(5-ethylfuran-2-yl)methylamino]ethoxy]ethanol
CID 62347388
2-[2-[(4-bromo-2-nitrophenyl)methylamino]ethoxy]ethanol
CID 114381269
2-[2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylamino]ethoxy]ethanol;hydrochloride
CID 17156649
N-[3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylamino]propyl]acetamide
CID 119107890
N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 17056447
N-[1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethyl]propan-1-amine
CID 62498590
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 119107862

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylamino]ethoxy]ethanol?
The IUPAC name of 2-[2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylamino]ethoxy]ethanol (CID 119111861) is 2-[2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylamino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylamino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylamino]ethoxy]ethanol is O=[N+]([O-])c1ccc(-c2ccc(CNCCOCCO)o2)c(Br)c1.
What is the InChIKey of 2-[2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylamino]ethoxy]ethanol?
The InChIKey is WSBFHIIIQVRAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O5/c16-14-9-11(18(20)21)1-3-13(14)15-4-2-12(23-15)10-17-5-7-22-8-6-19/h1-4,9,17,19H,5-8,10H2.
What are the key properties of 2-[2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylamino]ethoxy]ethanol?
2-[2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylamino]ethoxy]ethanol has a molecular weight of 385.21 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylamino]ethoxy]ethanol is sourced from PubChem (CID 119111861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).