N-[(5-chlorothiophen-2-yl)methyl]-N',N'-diethylethane-1,2-diamine

C11H19ClN2S — CID 28580132

IUPACN-[(5-chlorothiophen-2-yl)methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCc1ccc(Cl)s1
InChIInChI=1S/C11H19ClN2S/c1-3-14(4-2)8-7-13-9-10-5-6-11(12)15-10/h5-6,13H,3-4,7-9H2,1-2H3
InChIKeyAPDGMACCHBSVTN-UHFFFAOYSA-N
MW246.81 g/mol
LogP2.83
Rot. Bonds7

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

N-[(5-chlorothiophen-2-yl)methyl]-N',N'-diethylethane-1,2-diamine (PubChem CID 28580132) has the molecular formula C11H19ClN2S and a molecular weight of 246.81 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-N',N'-diethylethane-1,2-diamine
PubChem CID28580132
Molecular FormulaC11H19ClN2S
Molecular Weight246.81 g/mol
Exact Mass246.10
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCc1ccc(Cl)s1
InChIInChI=1S/C11H19ClN2S/c1-3-14(4-2)8-7-13-9-10-5-6-11(12)15-10/h5-6,13H,3-4,7-9H2,1-2H3
InChIKeyAPDGMACCHBSVTN-UHFFFAOYSA-N
XLogP2.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.81
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(5-chlorothiophen-2-yl)ethyl]-N',N'-diethylethane-1,2-diamine
CID 106046261
N',N'-diethyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine
CID 4720465
N-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N'-propylethane-1,2-diamine
CID 62559997
N-[(5-chlorothiophen-2-yl)methyl]-N'-[2-(dimethylamino)ethyl]-N'-methylethane-1,2-diamine
CID 63726347
N-[[4-[[(5-chlorothiophen-2-yl)methylamino]methyl]phenyl]methyl]-N-ethylethanamine
CID 29047393
N-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine
CID 62554583
N-[(5-chlorothiophen-2-yl)methyl]-2-ethylsulfanylethanamine
CID 62576712
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'-[(4-chlorophenyl)methyl]-N-[(5-chlorothiophen-2-yl)methyl]-N'-methylethane-1,2-diamine
CID 62556355
N-[(5-chlorothiophen-2-yl)methyl]-N'-(3,3-dimethylbutan-2-yl)-N'-methylethane-1,2-diamine
CID 62554509
N-[(5-chlorothiophen-2-yl)methyl]-2-methoxyethanamine
CID 28565625

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N',N'-diethylethane-1,2-diamine (CID 28580132) is N-[(5-chlorothiophen-2-yl)methyl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNCc1ccc(Cl)s1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is APDGMACCHBSVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2S/c1-3-14(4-2)8-7-13-9-10-5-6-11(12)15-10/h5-6,13H,3-4,7-9H2,1-2H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-N',N'-diethylethane-1,2-diamine?
N-[(5-chlorothiophen-2-yl)methyl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 246.81 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 28580132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).