4-methoxy-N-[(5-nitrofuran-2-yl)methyl]butan-2-amine

C10H16N2O4 — CID 63378653

IUPAC4-methoxy-N-[(5-nitrofuran-2-yl)methyl]butan-2-amine
SMILESCOCCC(C)NCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C10H16N2O4/c1-8(5-6-15-2)11-7-9-3-4-10(16-9)12(13)14/h3-4,8,11H,5-7H2,1-2H3
InChIKeyMQBPCKJOHJWWSC-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.70
Rot. Bonds7

About 4-methoxy-N-[(5-nitrofuran-2-yl)methyl]butan-2-amine

4-methoxy-N-[(5-nitrofuran-2-yl)methyl]butan-2-amine (PubChem CID 63378653) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is 4-methoxy-N-[(5-nitrofuran-2-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name4-methoxy-N-[(5-nitrofuran-2-yl)methyl]butan-2-amine
PubChem CID63378653
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name4-methoxy-N-[(5-nitrofuran-2-yl)methyl]butan-2-amine
SMILESCOCCC(C)NCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C10H16N2O4/c1-8(5-6-15-2)11-7-9-3-4-10(16-9)12(13)14/h3-4,8,11H,5-7H2,1-2H3
InChIKeyMQBPCKJOHJWWSC-UHFFFAOYSA-N
XLogP1.70
TPSA77.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-methoxy-2-[(5-nitrofuran-2-yl)methylamino]butan-1-ol
CID 114210444
N-[(5-nitrofuran-2-yl)methyl]-1-phenylpropan-2-amine
CID 63012785
N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-4-methoxybutan-2-amine
CID 62734092
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-[(4-bromo-2-nitrophenyl)methyl]-4-methoxybutan-2-amine
CID 114381347
2-nitro-5-[[(5-nitrofuran-2-yl)methoxy-propan-2-ylphosphoryl]oxymethyl]furan
CID 129013384
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

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(5-nitrofuran-2-yl)methyl]butan-2-amine?
The IUPAC name of 4-methoxy-N-[(5-nitrofuran-2-yl)methyl]butan-2-amine (CID 63378653) is 4-methoxy-N-[(5-nitrofuran-2-yl)methyl]butan-2-amine.
What is the SMILES notation for 4-methoxy-N-[(5-nitrofuran-2-yl)methyl]butan-2-amine?
The canonical SMILES for 4-methoxy-N-[(5-nitrofuran-2-yl)methyl]butan-2-amine is COCCC(C)NCc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 4-methoxy-N-[(5-nitrofuran-2-yl)methyl]butan-2-amine?
The InChIKey is MQBPCKJOHJWWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-8(5-6-15-2)11-7-9-3-4-10(16-9)12(13)14/h3-4,8,11H,5-7H2,1-2H3.
What are the key properties of 4-methoxy-N-[(5-nitrofuran-2-yl)methyl]butan-2-amine?
4-methoxy-N-[(5-nitrofuran-2-yl)methyl]butan-2-amine has a molecular weight of 228.25 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(5-nitrofuran-2-yl)methyl]butan-2-amine is sourced from PubChem (CID 63378653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).