N'-methyl-N'-[(5-nitrothiophen-2-yl)methyl]propane-1,3-diamine

C9H15N3O2S — CID 104869633

IUPACN'-methyl-N'-[(5-nitrothiophen-2-yl)methyl]propane-1,3-diamine
SMILESCN(CCCN)Cc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C9H15N3O2S/c1-11(6-2-5-10)7-8-3-4-9(15-8)12(13)14/h3-4H,2,5-7,10H2,1H3
InChIKeyFEGNRXNSCWIAMS-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.44
Rot. Bonds6

About N'-methyl-N'-[(5-nitrothiophen-2-yl)methyl]propane-1,3-diamine

N'-methyl-N'-[(5-nitrothiophen-2-yl)methyl]propane-1,3-diamine (PubChem CID 104869633) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is N'-methyl-N'-[(5-nitrothiophen-2-yl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-methyl-N'-[(5-nitrothiophen-2-yl)methyl]propane-1,3-diamine
PubChem CID104869633
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC NameN'-methyl-N'-[(5-nitrothiophen-2-yl)methyl]propane-1,3-diamine
SMILESCN(CCCN)Cc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C9H15N3O2S/c1-11(6-2-5-10)7-8-3-4-9(15-8)12(13)14/h3-4H,2,5-7,10H2,1H3
InChIKeyFEGNRXNSCWIAMS-UHFFFAOYSA-N
XLogP1.44
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.44
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 N'-methyl-N'-[(5-nitrothiophen-2-yl)methyl]propane-1,3-diamine?
The IUPAC name of N'-methyl-N'-[(5-nitrothiophen-2-yl)methyl]propane-1,3-diamine (CID 104869633) is N'-methyl-N'-[(5-nitrothiophen-2-yl)methyl]propane-1,3-diamine.
What is the SMILES notation for N'-methyl-N'-[(5-nitrothiophen-2-yl)methyl]propane-1,3-diamine?
The canonical SMILES for N'-methyl-N'-[(5-nitrothiophen-2-yl)methyl]propane-1,3-diamine is CN(CCCN)Cc1ccc([N+](=O)[O-])s1.
What is the InChIKey of N'-methyl-N'-[(5-nitrothiophen-2-yl)methyl]propane-1,3-diamine?
The InChIKey is FEGNRXNSCWIAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-11(6-2-5-10)7-8-3-4-9(15-8)12(13)14/h3-4H,2,5-7,10H2,1H3.
What are the key properties of N'-methyl-N'-[(5-nitrothiophen-2-yl)methyl]propane-1,3-diamine?
N'-methyl-N'-[(5-nitrothiophen-2-yl)methyl]propane-1,3-diamine has a molecular weight of 229.30 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-[(5-nitrothiophen-2-yl)methyl]propane-1,3-diamine is sourced from PubChem (CID 104869633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).