N-[(5-chlorothiophen-2-yl)methyl]-N'-[2-(dimethylamino)ethyl]-N'-methylethane-1,2-diamine

C12H22ClN3S — CID 63726347

IUPACN-[(5-chlorothiophen-2-yl)methyl]-N'-[2-(dimethylamino)ethyl]-N'-methylethane-1,2-diamine
SMILESCN(C)CCN(C)CCNCc1ccc(Cl)s1
InChIInChI=1S/C12H22ClN3S/c1-15(2)8-9-16(3)7-6-14-10-11-4-5-12(13)17-11/h4-5,14H,6-10H2,1-3H3
InChIKeyFFLKNWVBYVHAIC-UHFFFAOYSA-N
MW275.85 g/mol
LogP1.98
Rot. Bonds8

About N-[(5-chlorothiophen-2-yl)methyl]-N'-[2-(dimethylamino)ethyl]-N'-methylethane-1,2-diamine

N-[(5-chlorothiophen-2-yl)methyl]-N'-[2-(dimethylamino)ethyl]-N'-methylethane-1,2-diamine (PubChem CID 63726347) has the molecular formula C12H22ClN3S and a molecular weight of 275.85 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-N'-[2-(dimethylamino)ethyl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-N'-[2-(dimethylamino)ethyl]-N'-methylethane-1,2-diamine
PubChem CID63726347
Molecular FormulaC12H22ClN3S
Molecular Weight275.85 g/mol
Exact Mass275.12
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-N'-[2-(dimethylamino)ethyl]-N'-methylethane-1,2-diamine
SMILESCN(C)CCN(C)CCNCc1ccc(Cl)s1
InChIInChI=1S/C12H22ClN3S/c1-15(2)8-9-16(3)7-6-14-10-11-4-5-12(13)17-11/h4-5,14H,6-10H2,1-3H3
InChIKeyFFLKNWVBYVHAIC-UHFFFAOYSA-N
XLogP1.98
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.85
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N'-propylethane-1,2-diamine
CID 62559997
N'-[(4-chlorophenyl)methyl]-N-[(5-chlorothiophen-2-yl)methyl]-N'-methylethane-1,2-diamine
CID 62556355
N-[(5-chlorothiophen-2-yl)methyl]-N',N'-diethylethane-1,2-diamine
CID 28580132
N-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine
CID 62554583
N-[(5-chlorothiophen-2-yl)methyl]-N'-(3,3-dimethylbutan-2-yl)-N'-methylethane-1,2-diamine
CID 62554509
2-[(5-chlorothiophen-2-yl)methylamino]ethanol
CID 28878613
N-[(5-chlorothiophen-2-yl)methyl]-N'-(4-ethylcyclohexyl)-N'-methylethane-1,2-diamine
CID 63504010
N'-[(5-chlorothiophen-2-yl)methyl]-N-(furan-2-ylmethyl)-N'-methylethane-1,2-diamine
CID 62554030
N-[(5-chlorothiophen-2-yl)methyl]-N'-(2,4-dimethylphenyl)-N'-methylethane-1,2-diamine
CID 63502732
N'-[(5-chlorothiophen-2-yl)methyl]-N-(furan-3-ylmethyl)-N'-methylethane-1,2-diamine
CID 62555017
N-[(5-chlorothiophen-2-yl)methyl]-2-methoxyethanamine
CID 28565625
N-[[5-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]thiophen-2-yl]methyl]ethanamine
CID 107556200

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N'-[2-(dimethylamino)ethyl]-N'-methylethane-1,2-diamine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N'-[2-(dimethylamino)ethyl]-N'-methylethane-1,2-diamine (CID 63726347) is N-[(5-chlorothiophen-2-yl)methyl]-N'-[2-(dimethylamino)ethyl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-N'-[2-(dimethylamino)ethyl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-N'-[2-(dimethylamino)ethyl]-N'-methylethane-1,2-diamine is CN(C)CCN(C)CCNCc1ccc(Cl)s1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-N'-[2-(dimethylamino)ethyl]-N'-methylethane-1,2-diamine?
The InChIKey is FFLKNWVBYVHAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3S/c1-15(2)8-9-16(3)7-6-14-10-11-4-5-12(13)17-11/h4-5,14H,6-10H2,1-3H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-N'-[2-(dimethylamino)ethyl]-N'-methylethane-1,2-diamine?
N-[(5-chlorothiophen-2-yl)methyl]-N'-[2-(dimethylamino)ethyl]-N'-methylethane-1,2-diamine has a molecular weight of 275.85 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-N'-[2-(dimethylamino)ethyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 63726347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).