N-[(5-nitrofuran-2-yl)methyl]-1-phenylpropan-2-amine

C14H16N2O3 — CID 63012785

IUPACN-[(5-nitrofuran-2-yl)methyl]-1-phenylpropan-2-amine
SMILESCC(Cc1ccccc1)NCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H16N2O3/c1-11(9-12-5-3-2-4-6-12)15-10-13-7-8-14(19-13)16(17)18/h2-8,11,15H,9-10H2,1H3
InChIKeyKOSZBMQVNOBWMW-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.91
Rot. Bonds6

About N-[(5-nitrofuran-2-yl)methyl]-1-phenylpropan-2-amine

N-[(5-nitrofuran-2-yl)methyl]-1-phenylpropan-2-amine (PubChem CID 63012785) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is N-[(5-nitrofuran-2-yl)methyl]-1-phenylpropan-2-amine.

Molecular Properties

Compound NameN-[(5-nitrofuran-2-yl)methyl]-1-phenylpropan-2-amine
PubChem CID63012785
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC NameN-[(5-nitrofuran-2-yl)methyl]-1-phenylpropan-2-amine
SMILESCC(Cc1ccccc1)NCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H16N2O3/c1-11(9-12-5-3-2-4-6-12)15-10-13-7-8-14(19-13)16(17)18/h2-8,11,15H,9-10H2,1H3
InChIKeyKOSZBMQVNOBWMW-UHFFFAOYSA-N
XLogP2.91
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.91
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

(2S)-N-[(5-methylfuran-2-yl)methyl]-1-phenylpropan-2-amine
CID 781905
N-[(5-iodofuran-2-yl)methyl]-1-phenylpropan-2-amine
CID 63010727
4-methoxy-N-[(5-nitrofuran-2-yl)methyl]butan-2-amine
CID 63378653
1-(2-methylphenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 43767868
1-(4-methylphenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 54863069
N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43754874
(1S)-1-(4-fluorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 81348306
4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentan-1-ol
CID 61245533
N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylpropan-2-amine
CID 63012971
3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylbutan-1-amine
CID 102904590
1-(5-methylthiophen-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 54952740
1-(3,4-dichlorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 43767841

Frequently Asked Questions

What is the IUPAC name of N-[(5-nitrofuran-2-yl)methyl]-1-phenylpropan-2-amine?
The IUPAC name of N-[(5-nitrofuran-2-yl)methyl]-1-phenylpropan-2-amine (CID 63012785) is N-[(5-nitrofuran-2-yl)methyl]-1-phenylpropan-2-amine.
What is the SMILES notation for N-[(5-nitrofuran-2-yl)methyl]-1-phenylpropan-2-amine?
The canonical SMILES for N-[(5-nitrofuran-2-yl)methyl]-1-phenylpropan-2-amine is CC(Cc1ccccc1)NCc1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[(5-nitrofuran-2-yl)methyl]-1-phenylpropan-2-amine?
The InChIKey is KOSZBMQVNOBWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-11(9-12-5-3-2-4-6-12)15-10-13-7-8-14(19-13)16(17)18/h2-8,11,15H,9-10H2,1H3.
What are the key properties of N-[(5-nitrofuran-2-yl)methyl]-1-phenylpropan-2-amine?
N-[(5-nitrofuran-2-yl)methyl]-1-phenylpropan-2-amine has a molecular weight of 260.29 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitrofuran-2-yl)methyl]-1-phenylpropan-2-amine is sourced from PubChem (CID 63012785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).