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

C13H20N2O3 — CID 103766186

IUPACN-[(1-ethylcyclopentyl)methyl]-1-(5-nitrofuran-2-yl)methanamine
SMILESCCC1(CNCc2ccc([N+](=O)[O-])o2)CCCC1
InChIInChI=1S/C13H20N2O3/c1-2-13(7-3-4-8-13)10-14-9-11-5-6-12(18-11)15(16)17/h5-6,14H,2-4,7-10H2,1H3
InChIKeyRNNQIYZJEBWGGB-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.25
Rot. Bonds6

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

N-[(1-ethylcyclopentyl)methyl]-1-(5-nitrofuran-2-yl)methanamine (PubChem CID 103766186) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is N-[(1-ethylcyclopentyl)methyl]-1-(5-nitrofuran-2-yl)methanamine.

Molecular Properties

Compound NameN-[(1-ethylcyclopentyl)methyl]-1-(5-nitrofuran-2-yl)methanamine
PubChem CID103766186
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC NameN-[(1-ethylcyclopentyl)methyl]-1-(5-nitrofuran-2-yl)methanamine
SMILESCCC1(CNCc2ccc([N+](=O)[O-])o2)CCCC1
InChIInChI=1S/C13H20N2O3/c1-2-13(7-3-4-8-13)10-14-9-11-5-6-12(18-11)15(16)17/h5-6,14H,2-4,7-10H2,1H3
InChIKeyRNNQIYZJEBWGGB-UHFFFAOYSA-N
XLogP3.25
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.25
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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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylcyclopentyl)methyl]-1-(5-nitrofuran-2-yl)methanamine?
The IUPAC name of N-[(1-ethylcyclopentyl)methyl]-1-(5-nitrofuran-2-yl)methanamine (CID 103766186) is N-[(1-ethylcyclopentyl)methyl]-1-(5-nitrofuran-2-yl)methanamine.
What is the SMILES notation for N-[(1-ethylcyclopentyl)methyl]-1-(5-nitrofuran-2-yl)methanamine?
The canonical SMILES for N-[(1-ethylcyclopentyl)methyl]-1-(5-nitrofuran-2-yl)methanamine is CCC1(CNCc2ccc([N+](=O)[O-])o2)CCCC1.
What is the InChIKey of N-[(1-ethylcyclopentyl)methyl]-1-(5-nitrofuran-2-yl)methanamine?
The InChIKey is RNNQIYZJEBWGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-2-13(7-3-4-8-13)10-14-9-11-5-6-12(18-11)15(16)17/h5-6,14H,2-4,7-10H2,1H3.
What are the key properties of N-[(1-ethylcyclopentyl)methyl]-1-(5-nitrofuran-2-yl)methanamine?
N-[(1-ethylcyclopentyl)methyl]-1-(5-nitrofuran-2-yl)methanamine has a molecular weight of 252.31 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylcyclopentyl)methyl]-1-(5-nitrofuran-2-yl)methanamine is sourced from PubChem (CID 103766186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).