N-[(5-nitrothiophen-3-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine

C12H19N3O2S — CID 54953303

IUPACN-[(5-nitrothiophen-3-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
SMILESCC(CN1CCCC1)NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O2S/c1-10(8-14-4-2-3-5-14)13-7-11-6-12(15(16)17)18-9-11/h6,9-10,13H,2-5,7-8H2,1H3
InChIKeySVUMGHUDAMYATO-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.23
Rot. Bonds6

About N-[(5-nitrothiophen-3-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine

N-[(5-nitrothiophen-3-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine (PubChem CID 54953303) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-[(5-nitrothiophen-3-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine.

Molecular Properties

Compound NameN-[(5-nitrothiophen-3-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
PubChem CID54953303
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC NameN-[(5-nitrothiophen-3-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
SMILESCC(CN1CCCC1)NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O2S/c1-10(8-14-4-2-3-5-14)13-7-11-6-12(15(16)17)18-9-11/h6,9-10,13H,2-5,7-8H2,1H3
InChIKeySVUMGHUDAMYATO-UHFFFAOYSA-N
XLogP2.23
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.23
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'}

Analyze N-[(5-nitrothiophen-3-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine?
The IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine (CID 54953303) is N-[(5-nitrothiophen-3-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine.
What is the SMILES notation for N-[(5-nitrothiophen-3-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine?
The canonical SMILES for N-[(5-nitrothiophen-3-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine is CC(CN1CCCC1)NCc1csc([N+](=O)[O-])c1.
What is the InChIKey of N-[(5-nitrothiophen-3-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine?
The InChIKey is SVUMGHUDAMYATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-10(8-14-4-2-3-5-14)13-7-11-6-12(15(16)17)18-9-11/h6,9-10,13H,2-5,7-8H2,1H3.
What are the key properties of N-[(5-nitrothiophen-3-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine?
N-[(5-nitrothiophen-3-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine has a molecular weight of 269.37 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitrothiophen-3-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine is sourced from PubChem (CID 54953303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).