N',N'-diethyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine

C12H22N2S — CID 4720465

IUPACN',N'-diethyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine
SMILESCCN(CC)CCNCc1ccc(C)s1
InChIInChI=1S/C12H22N2S/c1-4-14(5-2)9-8-13-10-12-7-6-11(3)15-12/h6-7,13H,4-5,8-10H2,1-3H3
InChIKeyIGDITUDVGLKASD-UHFFFAOYSA-N
MW226.39 g/mol
LogP2.49
Rot. Bonds7

About N',N'-diethyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine

N',N'-diethyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine (PubChem CID 4720465) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is N',N'-diethyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine
PubChem CID4720465
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC NameN',N'-diethyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine
SMILESCCN(CC)CCNCc1ccc(C)s1
InChIInChI=1S/C12H22N2S/c1-4-14(5-2)9-8-13-10-12-7-6-11(3)15-12/h6-7,13H,4-5,8-10H2,1-3H3
InChIKeyIGDITUDVGLKASD-UHFFFAOYSA-N
XLogP2.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N',N'-diethyl-N-[(5-methylthiophen-2-yl)methyl]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

Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-N',N'-diethylethane-1,2-diamine
CID 28580132
N-[(5-methylthiophen-2-yl)methyl]-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 62556138
2-methylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 60663613
N-[(5-methylthiophen-2-yl)methyl]but-3-yn-1-amine
CID 63656860
N'-(4-methoxyphenyl)-N'-methyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine
CID 62553661
N'-cyclopropyl-N'-(2-methylpropyl)-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine
CID 62555061
N'-methyl-N'-[(2-methylfuran-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine
CID 62557063
1-N-[(5-methylthiophen-2-yl)methyl]butane-1,3-diamine
CID 62056567
(2R)-4-[(5-methylthiophen-2-yl)methylamino]butan-2-ol
CID 96500046
N-[(5-methylthiophen-2-yl)methyl]-2-phenylethanamine
CID 4715741
N-ethyl-N-[[5-(propylaminomethyl)thiophen-2-yl]methyl]butan-1-amine
CID 107555603
N-[(5-methylthiophen-2-yl)methyl]-2-pentoxyethanamine
CID 62583214

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N',N'-diethyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine (CID 4720465) is N',N'-diethyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-diethyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-diethyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine is CCN(CC)CCNCc1ccc(C)s1.
What is the InChIKey of N',N'-diethyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine?
The InChIKey is IGDITUDVGLKASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-4-14(5-2)9-8-13-10-12-7-6-11(3)15-12/h6-7,13H,4-5,8-10H2,1-3H3.
What are the key properties of N',N'-diethyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine?
N',N'-diethyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine has a molecular weight of 226.39 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 4720465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).