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

C12H19N3O3 — CID 43764769

IUPAC1-(1-ethylpyrrolidin-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine
SMILESCCN1CCCC1CNCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H19N3O3/c1-2-14-7-3-4-10(14)8-13-9-11-5-6-12(18-11)15(16)17/h5-6,10,13H,2-4,7-9H2,1H3
InChIKeyOHKDRNRABXNXEH-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.76
Rot. Bonds6

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

1-(1-ethylpyrrolidin-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine (PubChem CID 43764769) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-(1-ethylpyrrolidin-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1-ethylpyrrolidin-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine
PubChem CID43764769
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name1-(1-ethylpyrrolidin-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine
SMILESCCN1CCCC1CNCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H19N3O3/c1-2-14-7-3-4-10(14)8-13-9-11-5-6-12(18-11)15(16)17/h5-6,10,13H,2-4,7-9H2,1H3
InChIKeyOHKDRNRABXNXEH-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
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

1-(1-ethylpyrrolidin-3-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine
CID 54927681
1-(1-ethylpyrrolidin-2-yl)-N-[(4-methoxy-3-nitrophenyl)methyl]methanamine
CID 43096827
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 17215860
N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 17215932
1-(1-ethylpiperidin-2-yl)-N-(furan-2-ylmethyl)methanamine
CID 115621753
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17215859
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 127266419
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(4-methylphenyl)methyl]methanamine
CID 51627856
N-benzyl-1-(1-ethylpyrrolidin-2-yl)methanamine;oxalic acid
CID 17053062
1-(1-ethylpyrrolidin-2-yl)-N-(thiophen-2-ylmethyl)methanamine
CID 3157138
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17215877
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]methanamine
CID 51627868

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpyrrolidin-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine?
The IUPAC name of 1-(1-ethylpyrrolidin-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine (CID 43764769) is 1-(1-ethylpyrrolidin-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(1-ethylpyrrolidin-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine?
The canonical SMILES for 1-(1-ethylpyrrolidin-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine is CCN1CCCC1CNCc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 1-(1-ethylpyrrolidin-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine?
The InChIKey is OHKDRNRABXNXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-2-14-7-3-4-10(14)8-13-9-11-5-6-12(18-11)15(16)17/h5-6,10,13H,2-4,7-9H2,1H3.
What are the key properties of 1-(1-ethylpyrrolidin-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine?
1-(1-ethylpyrrolidin-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine has a molecular weight of 253.30 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpyrrolidin-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine is sourced from PubChem (CID 43764769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).