1-(4-methylphenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine

C14H16N2O3 — CID 54863069

IUPAC1-(4-methylphenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
SMILESCc1ccc(C(C)NCc2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C14H16N2O3/c1-10-3-5-12(6-4-10)11(2)15-9-13-7-8-14(19-13)16(17)18/h3-8,11,15H,9H2,1-2H3
InChIKeySCFGDDQPMXFAMH-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.35
Rot. Bonds5

About 1-(4-methylphenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine

1-(4-methylphenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine (PubChem CID 54863069) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
PubChem CID54863069
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name1-(4-methylphenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
SMILESCc1ccc(C(C)NCc2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C14H16N2O3/c1-10-3-5-12(6-4-10)11(2)15-9-13-7-8-14(19-13)16(17)18/h3-8,11,15H,9H2,1-2H3
InChIKeySCFGDDQPMXFAMH-UHFFFAOYSA-N
XLogP3.35
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.35
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

(1S)-1-(4-fluorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 81348306
1-(3,4-dichlorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 43767841
1-(2-methylphenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 43767868
1-(5-methylthiophen-2-yl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 54952740
N-[(5-iodofuran-2-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 54863117
1-(4-chlorophenyl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
CID 43782164
N-[(5-nitrofuran-2-yl)methyl]-1-phenylpropan-2-amine
CID 63012785
4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentan-1-ol
CID 61245533
4-methoxy-N-[(5-nitrofuran-2-yl)methyl]butan-2-amine
CID 63378653
(1R)-N-[(2-chloro-4-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81350231
(1R)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 103954457
3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylbutan-1-amine
CID 102904590

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine?
The IUPAC name of 1-(4-methylphenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine (CID 54863069) is 1-(4-methylphenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine.
What is the SMILES notation for 1-(4-methylphenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine?
The canonical SMILES for 1-(4-methylphenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine is Cc1ccc(C(C)NCc2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine?
The InChIKey is SCFGDDQPMXFAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10-3-5-12(6-4-10)11(2)15-9-13-7-8-14(19-13)16(17)18/h3-8,11,15H,9H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine?
1-(4-methylphenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine has a molecular weight of 260.29 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine is sourced from PubChem (CID 54863069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).