3-(4-methylpiperazin-1-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine

C13H22N4O3 — CID 43768210

IUPAC3-(4-methylpiperazin-1-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
SMILESCN1CCN(CCCNCc2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C13H22N4O3/c1-15-7-9-16(10-8-15)6-2-5-14-11-12-3-4-13(20-12)17(18)19/h3-4,14H,2,5-11H2,1H3
InChIKeyLASJXDNXBVHOMV-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.91
Rot. Bonds7

About 3-(4-methylpiperazin-1-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine

3-(4-methylpiperazin-1-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine (PubChem CID 43768210) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
PubChem CID43768210
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name3-(4-methylpiperazin-1-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
SMILESCN1CCN(CCCNCc2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C13H22N4O3/c1-15-7-9-16(10-8-15)6-2-5-14-11-12-3-4-13(20-12)17(18)19/h3-4,14H,2,5-11H2,1H3
InChIKeyLASJXDNXBVHOMV-UHFFFAOYSA-N
XLogP0.91
TPSA74.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(4-methylpiperazin-1-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]furan-2-carboxylate
CID 43231909
3-ethoxy-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
CID 43765268
N-[(4,5-dibromofuran-2-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 55032641
3-ethenoxy-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
CID 43771218
3-(5-methyl-1H-pyrazol-4-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
CID 62040035
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine
CID 119107685
N-[(1-methylpyrazol-4-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine
CID 61350028
1-(1-ethylpyrrolidin-3-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine
CID 54927681
N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43754874
3-(4-methylpiperazin-1-yl)-N-[[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)furan-2-yl]methyl]propan-1-amine
CID 58965045
3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-pyrrolidin-1-ylbutan-1-amine
CID 43771607
3-(4-methylpiperazin-1-yl)-N-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]propan-1-amine
CID 24899289

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine (CID 43768210) is 3-(4-methylpiperazin-1-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine is CN1CCN(CCCNCc2ccc([N+](=O)[O-])o2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine?
The InChIKey is LASJXDNXBVHOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-15-7-9-16(10-8-15)6-2-5-14-11-12-3-4-13(20-12)17(18)19/h3-4,14H,2,5-11H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine?
3-(4-methylpiperazin-1-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine has a molecular weight of 282.34 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 43768210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).