1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine

C11H17N3O2S — CID 54927834

IUPAC1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
SMILESCN1CCC(CNCc2csc([N+](=O)[O-])c2)C1
InChIInChI=1S/C11H17N3O2S/c1-13-3-2-9(7-13)5-12-6-10-4-11(14(15)16)17-8-10/h4,8-9,12H,2-3,5-7H2,1H3
InChIKeyDNQHJIWNLYHLMP-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.70
Rot. Bonds5

About 1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine

1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine (PubChem CID 54927834) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
PubChem CID54927834
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
SMILESCN1CCC(CNCc2csc([N+](=O)[O-])c2)C1
InChIInChI=1S/C11H17N3O2S/c1-13-3-2-9(7-13)5-12-6-10-4-11(14(15)16)17-8-10/h4,8-9,12H,2-3,5-7H2,1H3
InChIKeyDNQHJIWNLYHLMP-UHFFFAOYSA-N
XLogP1.70
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.70
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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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine?
The IUPAC name of 1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine (CID 54927834) is 1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine?
The canonical SMILES for 1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine is CN1CCC(CNCc2csc([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine?
The InChIKey is DNQHJIWNLYHLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-13-3-2-9(7-13)5-12-6-10-4-11(14(15)16)17-8-10/h4,8-9,12H,2-3,5-7H2,1H3.
What are the key properties of 1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine?
1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine has a molecular weight of 255.34 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine is sourced from PubChem (CID 54927834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).