1-(1-ethylpyrrolidin-3-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine

C12H19N3O3 — CID 54927681

IUPAC1-(1-ethylpyrrolidin-3-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine
SMILESCCN1CCC(CNCc2ccc([N+](=O)[O-])o2)C1
InChIInChI=1S/C12H19N3O3/c1-2-14-6-5-10(9-14)7-13-8-11-3-4-12(18-11)15(16)17/h3-4,10,13H,2,5-9H2,1H3
InChIKeyWIQVHNQYMBIJMD-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.62
Rot. Bonds6

About 1-(1-ethylpyrrolidin-3-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine

1-(1-ethylpyrrolidin-3-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine (PubChem CID 54927681) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-(1-ethylpyrrolidin-3-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1-ethylpyrrolidin-3-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine
PubChem CID54927681
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name1-(1-ethylpyrrolidin-3-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine
SMILESCCN1CCC(CNCc2ccc([N+](=O)[O-])o2)C1
InChIInChI=1S/C12H19N3O3/c1-2-14-6-5-10(9-14)7-13-8-11-3-4-12(18-11)15(16)17/h3-4,10,13H,2,5-9H2,1H3
InChIKeyWIQVHNQYMBIJMD-UHFFFAOYSA-N
XLogP1.62
TPSA71.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.62
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

N-[(5-ethylfuran-2-yl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 62346349
1-(1-ethylpyrrolidin-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine
CID 43764769
[5-[[(1-ethylpiperidin-4-yl)methylamino]methyl]furan-2-yl]methanol
CID 64592569
1-(1-ethylpyrrolidin-3-yl)-N-(furan-3-ylmethyl)methanamine
CID 63001258
2-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]thiophen-3-amine
CID 66384964
N-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline
CID 60911186
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-iodo-4-nitroaniline
CID 66095324
2-[2-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenyl]acetic acid
CID 115461655
3-[1-[(5-nitrofuran-2-yl)methyl]piperidin-4-yl]propanoic acid
CID 62218057
2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-nitrobenzamide
CID 63737968
N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitro-1,3-benzoxazol-2-amine
CID 79884179
1-[(5-nitrofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 63031711

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpyrrolidin-3-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine?
The IUPAC name of 1-(1-ethylpyrrolidin-3-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine (CID 54927681) is 1-(1-ethylpyrrolidin-3-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(1-ethylpyrrolidin-3-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine?
The canonical SMILES for 1-(1-ethylpyrrolidin-3-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine is CCN1CCC(CNCc2ccc([N+](=O)[O-])o2)C1.
What is the InChIKey of 1-(1-ethylpyrrolidin-3-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine?
The InChIKey is WIQVHNQYMBIJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-2-14-6-5-10(9-14)7-13-8-11-3-4-12(18-11)15(16)17/h3-4,10,13H,2,5-9H2,1H3.
What are the key properties of 1-(1-ethylpyrrolidin-3-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine?
1-(1-ethylpyrrolidin-3-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine has a molecular weight of 253.30 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpyrrolidin-3-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine is sourced from PubChem (CID 54927681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).