1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-methylpropan-1-amine

C14H15BrN2O3 — CID 62633275

IUPAC1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1
InChIInChI=1S/C14H15BrN2O3/c1-3-12(16-2)14-7-6-13(20-14)10-5-4-9(17(18)19)8-11(10)15/h4-8,12,16H,3H2,1-2H3
InChIKeyPGXYDNARNRFBIY-UHFFFAOYSA-N
MW339.19 g/mol
LogP4.29
Rot. Bonds5

About 1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-methylpropan-1-amine

1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-methylpropan-1-amine (PubChem CID 62633275) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-methylpropan-1-amine
PubChem CID62633275
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1
InChIInChI=1S/C14H15BrN2O3/c1-3-12(16-2)14-7-6-13(20-14)10-5-4-9(17(18)19)8-11(10)15/h4-8,12,16H,3H2,1-2H3
InChIKeyPGXYDNARNRFBIY-UHFFFAOYSA-N
XLogP4.29
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 54.29
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

N-[1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethyl]propan-1-amine
CID 62498590
5-(2-bromo-4-nitrophenyl)furan-2-carbonyl chloride
CID 23009302
1-[5-(3-bromo-4-nitrophenyl)furan-2-yl]-N-ethylpropan-1-amine
CID 82865906
1-[5-(2,4-difluorophenyl)furan-2-yl]-N-methylpropan-1-amine
CID 55097922
N-ethyl-1-[5-(2-fluoro-4-nitrophenyl)furan-2-yl]ethanamine
CID 62499240
3-(2-bromo-4-nitrophenyl)-N-methylpentan-2-amine
CID 63200584
2-[2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylamino]ethoxy]ethanol
CID 119111861
2-bromo-N-(2-ethylbutyl)-4-nitroaniline
CID 43742267
N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide
CID 3747080
2-bromo-N-(3-methylpentan-2-yl)-4-nitroaniline
CID 43742183
3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 4985952
4-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]phenol
CID 4685118

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-methylpropan-1-amine?
The IUPAC name of 1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-methylpropan-1-amine (CID 62633275) is 1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-methylpropan-1-amine?
The canonical SMILES for 1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-methylpropan-1-amine is CCC(NC)c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1.
What is the InChIKey of 1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-methylpropan-1-amine?
The InChIKey is PGXYDNARNRFBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-3-12(16-2)14-7-6-13(20-14)10-5-4-9(17(18)19)8-11(10)15/h4-8,12,16H,3H2,1-2H3.
What are the key properties of 1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-methylpropan-1-amine?
1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-methylpropan-1-amine has a molecular weight of 339.19 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 62633275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).