N'-(1,3-benzodioxol-4-ylmethyl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine

C16H20N2O2S — CID 43583717

IUPACN'-(1,3-benzodioxol-4-ylmethyl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
SMILESCN(C)C(CNCc1cccc2c1OCO2)c1cccs1
InChIInChI=1S/C16H20N2O2S/c1-18(2)13(15-7-4-8-21-15)10-17-9-12-5-3-6-14-16(12)20-11-19-14/h3-8,13,17H,9-11H2,1-2H3
InChIKeyPCSPVAPWPVQICZ-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.87
Rot. Bonds6

About N'-(1,3-benzodioxol-4-ylmethyl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine

N'-(1,3-benzodioxol-4-ylmethyl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine (PubChem CID 43583717) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-4-ylmethyl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-4-ylmethyl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
PubChem CID43583717
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC NameN'-(1,3-benzodioxol-4-ylmethyl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
SMILESCN(C)C(CNCc1cccc2c1OCO2)c1cccs1
InChIInChI=1S/C16H20N2O2S/c1-18(2)13(15-7-4-8-21-15)10-17-9-12-5-3-6-14-16(12)20-11-19-14/h3-8,13,17H,9-11H2,1-2H3
InChIKeyPCSPVAPWPVQICZ-UHFFFAOYSA-N
XLogP2.87
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N'-(1,3-benzodioxol-4-ylmethyl)-N,N-dimethyl-1-thiophen-2-ylethane-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

Related Compounds

2-[[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]-6-fluorophenol
CID 115951025
N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylpropan-1-amine
CID 115757681
N'-(1-benzofuran-3-ylmethyl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 80701630
2-amino-3-(1,3-benzodioxol-4-ylmethylamino)propanoic acid
CID 103243083
N'-[(2,4-difluorophenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 43182595
N,N-dimethyl-N'-(1,3-thiazol-5-ylmethyl)-1-thiophen-2-ylethane-1,2-diamine
CID 62760162
N'-[(4-fluoro-2-methylphenyl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 62134219
N,N-dimethyl-N'-[(5-methylfuran-2-yl)methyl]-1-thiophen-2-ylethane-1,2-diamine
CID 43182619
2-(1,3-benzodioxol-4-ylmethylamino)-1-cyclopropylethanol
CID 55172551
N-(1,3-benzodioxol-4-ylmethyl)-3-methylbut-3-en-1-amine
CID 114472123
N,N-dimethyl-N'-(1,3-thiazol-2-ylmethyl)-1-thiophen-2-ylethane-1,2-diamine
CID 55208645
N'-[(4-chlorothiophen-2-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 79420563

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-4-ylmethyl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
The IUPAC name of N'-(1,3-benzodioxol-4-ylmethyl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine (CID 43583717) is N'-(1,3-benzodioxol-4-ylmethyl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine.
What is the SMILES notation for N'-(1,3-benzodioxol-4-ylmethyl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
The canonical SMILES for N'-(1,3-benzodioxol-4-ylmethyl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine is CN(C)C(CNCc1cccc2c1OCO2)c1cccs1.
What is the InChIKey of N'-(1,3-benzodioxol-4-ylmethyl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
The InChIKey is PCSPVAPWPVQICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-18(2)13(15-7-4-8-21-15)10-17-9-12-5-3-6-14-16(12)20-11-19-14/h3-8,13,17H,9-11H2,1-2H3.
What are the key properties of N'-(1,3-benzodioxol-4-ylmethyl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
N'-(1,3-benzodioxol-4-ylmethyl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine has a molecular weight of 304.42 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-4-ylmethyl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine is sourced from PubChem (CID 43583717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).