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

C14H23N3O3 — CID 43771607

IUPAC3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-pyrrolidin-1-ylbutan-1-amine
SMILESCC(C)C(CNCc1ccc([N+](=O)[O-])o1)N1CCCC1
InChIInChI=1S/C14H23N3O3/c1-11(2)13(16-7-3-4-8-16)10-15-9-12-5-6-14(20-12)17(18)19/h5-6,11,13,15H,3-4,7-10H2,1-2H3
InChIKeyPTPAYWSMTMRJOV-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.40
Rot. Bonds7

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

3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-pyrrolidin-1-ylbutan-1-amine (PubChem CID 43771607) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-pyrrolidin-1-ylbutan-1-amine.

Molecular Properties

Compound Name3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-pyrrolidin-1-ylbutan-1-amine
PubChem CID43771607
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-pyrrolidin-1-ylbutan-1-amine
SMILESCC(C)C(CNCc1ccc([N+](=O)[O-])o1)N1CCCC1
InChIInChI=1S/C14H23N3O3/c1-11(2)13(16-7-3-4-8-16)10-15-9-12-5-6-14(20-12)17(18)19/h5-6,11,13,15H,3-4,7-10H2,1-2H3
InChIKeyPTPAYWSMTMRJOV-UHFFFAOYSA-N
XLogP2.40
TPSA71.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.40
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

3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylbutan-1-amine
CID 102904590
3-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-pyrrolidin-1-ylbutan-1-amine
CID 43771633
2-methyl-3-methylsulfanyl-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
CID 63981267
2-[(5-nitrofuran-2-yl)methylamino]-1-piperidin-1-ylethanone
CID 112689835
1-(1-ethylpyrrolidin-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine
CID 43764769
N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43754874
3-(4-methylpiperazin-1-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
CID 43768210
N-[(1-ethylcyclopentyl)methyl]-1-(5-nitrofuran-2-yl)methanamine
CID 103766186
N-[(3-bromothiophen-2-yl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
CID 115379843
1-(1-ethylpyrrolidin-3-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine
CID 54927681
N-[(1-methylpyrazol-4-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine
CID 61350028
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
CID 54883565

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-pyrrolidin-1-ylbutan-1-amine?
The IUPAC name of 3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-pyrrolidin-1-ylbutan-1-amine (CID 43771607) is 3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-pyrrolidin-1-ylbutan-1-amine.
What is the SMILES notation for 3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-pyrrolidin-1-ylbutan-1-amine?
The canonical SMILES for 3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-pyrrolidin-1-ylbutan-1-amine is CC(C)C(CNCc1ccc([N+](=O)[O-])o1)N1CCCC1.
What is the InChIKey of 3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-pyrrolidin-1-ylbutan-1-amine?
The InChIKey is PTPAYWSMTMRJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-11(2)13(16-7-3-4-8-16)10-15-9-12-5-6-14(20-12)17(18)19/h5-6,11,13,15H,3-4,7-10H2,1-2H3.
What are the key properties of 3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-pyrrolidin-1-ylbutan-1-amine?
3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-pyrrolidin-1-ylbutan-1-amine has a molecular weight of 281.36 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-pyrrolidin-1-ylbutan-1-amine is sourced from PubChem (CID 43771607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).