N'-[(2,5-dichlorothiophen-3-yl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine

C12H20Cl2N2S — CID 114021220

IUPACN'-[(2,5-dichlorothiophen-3-yl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
SMILESCC(C)CNCCN(C)Cc1cc(Cl)sc1Cl
InChIInChI=1S/C12H20Cl2N2S/c1-9(2)7-15-4-5-16(3)8-10-6-11(13)17-12(10)14/h6,9,15H,4-5,7-8H2,1-3H3
InChIKeyWZWIYFHYPOKFIL-UHFFFAOYSA-N
MW295.28 g/mol
LogP3.73
Rot. Bonds7

About N'-[(2,5-dichlorothiophen-3-yl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine

N'-[(2,5-dichlorothiophen-3-yl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine (PubChem CID 114021220) has the molecular formula C12H20Cl2N2S and a molecular weight of 295.28 g/mol. Its IUPAC name is N'-[(2,5-dichlorothiophen-3-yl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(2,5-dichlorothiophen-3-yl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
PubChem CID114021220
Molecular FormulaC12H20Cl2N2S
Molecular Weight295.28 g/mol
Exact Mass294.07
IUPAC NameN'-[(2,5-dichlorothiophen-3-yl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
SMILESCC(C)CNCCN(C)Cc1cc(Cl)sc1Cl
InChIInChI=1S/C12H20Cl2N2S/c1-9(2)7-15-4-5-16(3)8-10-6-11(13)17-12(10)14/h6,9,15H,4-5,7-8H2,1-3H3
InChIKeyWZWIYFHYPOKFIL-UHFFFAOYSA-N
XLogP3.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N'-[(2,5-dichlorothiophen-3-yl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine 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'-[(2,5-dichlorothiophen-3-yl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine?
The IUPAC name of N'-[(2,5-dichlorothiophen-3-yl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine (CID 114021220) is N'-[(2,5-dichlorothiophen-3-yl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[(2,5-dichlorothiophen-3-yl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine?
The canonical SMILES for N'-[(2,5-dichlorothiophen-3-yl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine is CC(C)CNCCN(C)Cc1cc(Cl)sc1Cl.
What is the InChIKey of N'-[(2,5-dichlorothiophen-3-yl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine?
The InChIKey is WZWIYFHYPOKFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20Cl2N2S/c1-9(2)7-15-4-5-16(3)8-10-6-11(13)17-12(10)14/h6,9,15H,4-5,7-8H2,1-3H3.
What are the key properties of N'-[(2,5-dichlorothiophen-3-yl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine?
N'-[(2,5-dichlorothiophen-3-yl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine has a molecular weight of 295.28 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2,5-dichlorothiophen-3-yl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine is sourced from PubChem (CID 114021220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).