N-[(5-nitrofuran-2-yl)methyl]-N-propylpyrrolidin-3-amine

C12H19N3O3 — CID 63301113

IUPACN-[(5-nitrofuran-2-yl)methyl]-N-propylpyrrolidin-3-amine
SMILESCCCN(Cc1ccc([N+](=O)[O-])o1)C1CCNC1
InChIInChI=1S/C12H19N3O3/c1-2-7-14(10-5-6-13-8-10)9-11-3-4-12(18-11)15(16)17/h3-4,10,13H,2,5-9H2,1H3
InChIKeyQPWYEEDRNVJMFG-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.76
Rot. Bonds6

About N-[(5-nitrofuran-2-yl)methyl]-N-propylpyrrolidin-3-amine

N-[(5-nitrofuran-2-yl)methyl]-N-propylpyrrolidin-3-amine (PubChem CID 63301113) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is N-[(5-nitrofuran-2-yl)methyl]-N-propylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-[(5-nitrofuran-2-yl)methyl]-N-propylpyrrolidin-3-amine
PubChem CID63301113
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC NameN-[(5-nitrofuran-2-yl)methyl]-N-propylpyrrolidin-3-amine
SMILESCCCN(Cc1ccc([N+](=O)[O-])o1)C1CCNC1
InChIInChI=1S/C12H19N3O3/c1-2-7-14(10-5-6-13-8-10)9-11-3-4-12(18-11)15(16)17/h3-4,10,13H,2,5-9H2,1H3
InChIKeyQPWYEEDRNVJMFG-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

N-ethyl-N-[(5-nitrofuran-2-yl)methyl]piperidin-3-amine
CID 63638343
N-[(3-nitrophenyl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride
CID 119921376
N-[(5-nitrofuran-2-yl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106639706
N-[(2-methoxy-5-nitrophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 63304118
N-[(5-bromofuran-2-yl)methyl]-N-propylpiperidin-3-amine
CID 63638455
N-[(5-ethylfuran-2-yl)methyl]-N-propylazetidin-3-amine
CID 66182012
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-[propyl(pyrrolidin-3-yl)amino]acetamide
CID 63304554
N-[(2-ethylphenyl)methyl]-N-propylpyrrolidin-3-amine
CID 63300786
N-[(3-nitrophenyl)methyl]-N-propylpiperidin-4-amine
CID 60805967
N-benzyl-N-propylpyrrolidin-3-amine;hydrochloride
CID 119921759
N-[(4-methylphenyl)methyl]-N-propylpyrrolidin-3-amine
CID 63300569
N-[(3-bromo-5-nitrophenyl)methyl]-N-propylpiperidin-3-amine
CID 103351310

Frequently Asked Questions

What is the IUPAC name of N-[(5-nitrofuran-2-yl)methyl]-N-propylpyrrolidin-3-amine?
The IUPAC name of N-[(5-nitrofuran-2-yl)methyl]-N-propylpyrrolidin-3-amine (CID 63301113) is N-[(5-nitrofuran-2-yl)methyl]-N-propylpyrrolidin-3-amine.
What is the SMILES notation for N-[(5-nitrofuran-2-yl)methyl]-N-propylpyrrolidin-3-amine?
The canonical SMILES for N-[(5-nitrofuran-2-yl)methyl]-N-propylpyrrolidin-3-amine is CCCN(Cc1ccc([N+](=O)[O-])o1)C1CCNC1.
What is the InChIKey of N-[(5-nitrofuran-2-yl)methyl]-N-propylpyrrolidin-3-amine?
The InChIKey is QPWYEEDRNVJMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-2-7-14(10-5-6-13-8-10)9-11-3-4-12(18-11)15(16)17/h3-4,10,13H,2,5-9H2,1H3.
What are the key properties of N-[(5-nitrofuran-2-yl)methyl]-N-propylpyrrolidin-3-amine?
N-[(5-nitrofuran-2-yl)methyl]-N-propylpyrrolidin-3-amine 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 N-[(5-nitrofuran-2-yl)methyl]-N-propylpyrrolidin-3-amine is sourced from PubChem (CID 63301113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).