3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylbutan-1-amine

C13H22N2O3 — CID 102904590

IUPAC3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylbutan-1-amine
SMILESCC(C)C(CNCc1ccc([N+](=O)[O-])o1)C(C)C
InChIInChI=1S/C13H22N2O3/c1-9(2)12(10(3)4)8-14-7-11-5-6-13(18-11)15(16)17/h5-6,9-10,12,14H,7-8H2,1-4H3
InChIKeyUOJIFKBFWSRTRM-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.21
Rot. Bonds7

About 3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylbutan-1-amine

3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylbutan-1-amine (PubChem CID 102904590) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylbutan-1-amine
PubChem CID102904590
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylbutan-1-amine
SMILESCC(C)C(CNCc1ccc([N+](=O)[O-])o1)C(C)C
InChIInChI=1S/C13H22N2O3/c1-9(2)12(10(3)4)8-14-7-11-5-6-13(18-11)15(16)17/h5-6,9-10,12,14H,7-8H2,1-4H3
InChIKeyUOJIFKBFWSRTRM-UHFFFAOYSA-N
XLogP3.21
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.21
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

2-methyl-3-methylsulfanyl-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
CID 63981267
3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-pyrrolidin-1-ylbutan-1-amine
CID 43771607
N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43754874
N-[(5-iodofuran-2-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904166
N-[(5-nitrofuran-2-yl)methyl]prop-2-en-1-amine
CID 43755376
5-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]furan-2-sulfonamide
CID 102904622
(5-nitrofuran-2-yl)methylhydrazine;dihydrochloride
CID 132585338
1-(4-methylphenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 54863069
trimethyl-[(5-nitrofuran-2-yl)methyl]azanium;hydrobromide
CID 126957165
4-methoxy-N-[(5-nitrofuran-2-yl)methyl]butan-2-amine
CID 63378653
N-[(5-nitrofuran-2-yl)methyl]-1-phenylpropan-2-amine
CID 63012785
(1S)-1-(4-fluorophenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 81348306

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylbutan-1-amine?
The IUPAC name of 3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylbutan-1-amine (CID 102904590) is 3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylbutan-1-amine.
What is the SMILES notation for 3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylbutan-1-amine?
The canonical SMILES for 3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylbutan-1-amine is CC(C)C(CNCc1ccc([N+](=O)[O-])o1)C(C)C.
What is the InChIKey of 3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylbutan-1-amine?
The InChIKey is UOJIFKBFWSRTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-9(2)12(10(3)4)8-14-7-11-5-6-13(18-11)15(16)17/h5-6,9-10,12,14H,7-8H2,1-4H3.
What are the key properties of 3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylbutan-1-amine?
3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylbutan-1-amine has a molecular weight of 254.33 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylbutan-1-amine is sourced from PubChem (CID 102904590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).