N-[[5-(3-bromo-4-nitrophenyl)furan-2-yl]methyl]propan-1-amine

C14H15BrN2O3 — CID 82864929

IUPACN-[[5-(3-bromo-4-nitrophenyl)furan-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2ccc([N+](=O)[O-])c(Br)c2)o1
InChIInChI=1S/C14H15BrN2O3/c1-2-7-16-9-11-4-6-14(20-11)10-3-5-13(17(18)19)12(15)8-10/h3-6,8,16H,2,7,9H2,1H3
InChIKeyZOKCHMKESZOKBF-UHFFFAOYSA-N
MW339.19 g/mol
LogP4.12
Rot. Bonds6

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

N-[[5-(3-bromo-4-nitrophenyl)furan-2-yl]methyl]propan-1-amine (PubChem CID 82864929) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is N-[[5-(3-bromo-4-nitrophenyl)furan-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(3-bromo-4-nitrophenyl)furan-2-yl]methyl]propan-1-amine
PubChem CID82864929
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC NameN-[[5-(3-bromo-4-nitrophenyl)furan-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2ccc([N+](=O)[O-])c(Br)c2)o1
InChIInChI=1S/C14H15BrN2O3/c1-2-7-16-9-11-4-6-14(20-11)10-3-5-13(17(18)19)12(15)8-10/h3-6,8,16H,2,7,9H2,1H3
InChIKeyZOKCHMKESZOKBF-UHFFFAOYSA-N
XLogP4.12
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-nitrophenyl)furan-2-yl]methyl]propan-1-amine
CID 4973493
N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]propan-1-amine
CID 64855525
1-[5-(3-bromo-4-nitrophenyl)furan-2-yl]-N-ethylpropan-1-amine
CID 82865906
N-[(5-phenylfuran-2-yl)methyl]propan-1-amine
CID 4725254
N-[[5-(2,6-dibromo-4-methylphenyl)furan-2-yl]methyl]propan-1-amine
CID 43624854
N-[[5-(3-methylphenyl)furan-2-yl]methyl]propan-1-amine
CID 43624804
N-[[5-(3,4,5-trifluorophenyl)furan-2-yl]methyl]propan-1-amine
CID 55119419
N-[[5-(4-bromophenyl)furan-2-yl]methyl]butan-1-amine
CID 4723752
N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]propan-1-amine;hydrochloride
CID 17332122
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]hexan-1-amine
CID 17056314
N-[[5-(4-bromophenyl)furan-2-yl]methyl]pentan-1-amine
CID 4723764
1-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-N-methylmethanamine
CID 107812054

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-bromo-4-nitrophenyl)furan-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(3-bromo-4-nitrophenyl)furan-2-yl]methyl]propan-1-amine (CID 82864929) is N-[[5-(3-bromo-4-nitrophenyl)furan-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(3-bromo-4-nitrophenyl)furan-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(3-bromo-4-nitrophenyl)furan-2-yl]methyl]propan-1-amine is CCCNCc1ccc(-c2ccc([N+](=O)[O-])c(Br)c2)o1.
What is the InChIKey of N-[[5-(3-bromo-4-nitrophenyl)furan-2-yl]methyl]propan-1-amine?
The InChIKey is ZOKCHMKESZOKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-2-7-16-9-11-4-6-14(20-11)10-3-5-13(17(18)19)12(15)8-10/h3-6,8,16H,2,7,9H2,1H3.
What are the key properties of N-[[5-(3-bromo-4-nitrophenyl)furan-2-yl]methyl]propan-1-amine?
N-[[5-(3-bromo-4-nitrophenyl)furan-2-yl]methyl]propan-1-amine has a molecular weight of 339.19 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-bromo-4-nitrophenyl)furan-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 82864929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).