N-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)ethanamine

C14H16N2O3 — CID 55081882

IUPACN-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)ethanamine
SMILESCc1ccc(CNC(C)c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C14H16N2O3/c1-10-7-8-12(19-10)9-15-11(2)13-5-3-4-6-14(13)16(17)18/h3-8,11,15H,9H2,1-2H3
InChIKeyHRRXMCQDXGQNAE-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.35
Rot. Bonds5

About N-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)ethanamine

N-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)ethanamine (PubChem CID 55081882) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)ethanamine
PubChem CID55081882
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC NameN-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)ethanamine
SMILESCc1ccc(CNC(C)c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C14H16N2O3/c1-10-7-8-12(19-10)9-15-11(2)13-5-3-4-6-14(13)16(17)18/h3-8,11,15H,9H2,1-2H3
InChIKeyHRRXMCQDXGQNAE-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

1-(2-methylphenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 43767868
1-(2-bromophenyl)-N-[(5-methylfuran-2-yl)methyl]ethanamine
CID 43223395
N-[(5-methylfuran-2-yl)methyl]-2-nitroaniline
CID 14182881
N-[(2-ethylphenyl)methyl]-1-(2-nitrophenyl)ethanamine
CID 64681766
1-(2-nitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine
CID 106393683
(2S)-1-[1-(2-nitrophenyl)ethylamino]propan-2-ol
CID 103906316
1-(2,3-difluorophenyl)-N-[(5-methylfuran-2-yl)methyl]ethanamine
CID 113343786
N-[(2-methylpyrimidin-4-yl)methyl]-1-(2-nitrophenyl)ethanamine
CID 61016268
2-methyl-N-[(5-methylfuran-2-yl)methyl]-3-nitroaniline
CID 43719615
N-(cyclobutylmethyl)-1-(2-nitrophenyl)ethanamine
CID 43298232
2-methyl-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol
CID 65031967
N-[1-(2-nitrophenyl)ethyl]propan-2-amine
CID 43147503

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)ethanamine?
The IUPAC name of N-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)ethanamine (CID 55081882) is N-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)ethanamine.
What is the SMILES notation for N-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)ethanamine?
The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)ethanamine is Cc1ccc(CNC(C)c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of N-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)ethanamine?
The InChIKey is HRRXMCQDXGQNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10-7-8-12(19-10)9-15-11(2)13-5-3-4-6-14(13)16(17)18/h3-8,11,15H,9H2,1-2H3.
What are the key properties of N-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)ethanamine?
N-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)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 N-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)ethanamine is sourced from PubChem (CID 55081882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).