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

C10H17N3O2S — CID 60810721

IUPACN',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]propane-1,3-diamine
SMILESCN(C)CCCNCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C10H17N3O2S/c1-12(2)5-3-4-11-7-9-6-10(13(14)15)16-8-9/h6,8,11H,3-5,7H2,1-2H3
InChIKeyAGRQXKAZWBTIFW-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.70
Rot. Bonds7

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

N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]propane-1,3-diamine (PubChem CID 60810721) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]propane-1,3-diamine
PubChem CID60810721
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC NameN',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]propane-1,3-diamine
SMILESCN(C)CCCNCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C10H17N3O2S/c1-12(2)5-3-4-11-7-9-6-10(13(14)15)16-8-9/h6,8,11H,3-5,7H2,1-2H3
InChIKeyAGRQXKAZWBTIFW-UHFFFAOYSA-N
XLogP1.70
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine
CID 60811272
N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine
CID 60811802
4-[(5-nitrothiophen-3-yl)methylamino]butanamide
CID 60863590
2-ethoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 60811013
3-[(5-nitrothiophen-3-yl)methylamino]propanamide
CID 60810576
N,N-dimethyl-1-[[(5-nitrothiophen-3-yl)methylamino]methyl]cyclobutan-1-amine
CID 105414456
2-(2-methylpropoxy)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 115599099
1-N,1-N,4-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]pentane-1,2-diamine
CID 60812466
N-tert-butyl-3-[(5-nitrothiophen-3-yl)methylamino]propanamide
CID 112689884
3-(2-methylpiperidin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine
CID 60810717
2-cyclohexyl-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 54932019
1-(2-bromo-4,5-dimethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 119123535

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]propane-1,3-diamine (CID 60810721) is N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]propane-1,3-diamine is CN(C)CCCNCc1csc([N+](=O)[O-])c1.
What is the InChIKey of N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]propane-1,3-diamine?
The InChIKey is AGRQXKAZWBTIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-12(2)5-3-4-11-7-9-6-10(13(14)15)16-8-9/h6,8,11H,3-5,7H2,1-2H3.
What are the key properties of N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]propane-1,3-diamine?
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]propane-1,3-diamine has a molecular weight of 243.33 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]propane-1,3-diamine is sourced from PubChem (CID 60810721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).