N-[2-(diethylamino)ethyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine

C12H29N3O2S — CID 79859242

IUPACN-[2-(diethylamino)ethyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine
SMILESCCN(CC)CCNCCN(C)CCS(C)(=O)=O
InChIInChI=1S/C12H29N3O2S/c1-5-15(6-2)10-8-13-7-9-14(3)11-12-18(4,16)17/h13H,5-12H2,1-4H3
InChIKeyHKGSYJGDPQXLQL-UHFFFAOYSA-N
MW279.45 g/mol
LogP-0.11
Rot. Bonds11

About N-[2-(diethylamino)ethyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine

N-[2-(diethylamino)ethyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine (PubChem CID 79859242) has the molecular formula C12H29N3O2S and a molecular weight of 279.45 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine
PubChem CID79859242
Molecular FormulaC12H29N3O2S
Molecular Weight279.45 g/mol
Exact Mass279.20
IUPAC NameN-[2-(diethylamino)ethyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine
SMILESCCN(CC)CCNCCN(C)CCS(C)(=O)=O
InChIInChI=1S/C12H29N3O2S/c1-5-15(6-2)10-8-13-7-9-14(3)11-12-18(4,16)17/h13H,5-12H2,1-4H3
InChIKeyHKGSYJGDPQXLQL-UHFFFAOYSA-N
XLogP-0.11
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-methylsulfonylethanamine
CID 11435289
N'-methyl-N'-(2-methylsulfonylethyl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 79858313
N-(2-methylsulfonylethyl)-N',N'-dipropylethane-1,2-diamine
CID 62574298
N'-methyl-N'-(2-methylsulfonylethyl)-N-(3-propan-2-yloxypropyl)ethane-1,2-diamine
CID 79859053
N'-ethyl-N-(2-methylsulfonylethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 55089721
N'-ethyl-N'-(2-methoxyethyl)-N-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 62554317
N'-ethyl-N'-(2-methylbutyl)-N-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 79482047
N-(cyclohexylmethyl)-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 79858955
3-[2-(diethylamino)ethylamino]propanoic acid
CID 28830296
N'-benzyl-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine
CID 62574688
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 79859514
N'-[(4-bromophenyl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine
CID 62556567

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine?
The IUPAC name of N-[2-(diethylamino)ethyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine (CID 79859242) is N-[2-(diethylamino)ethyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine is CCN(CC)CCNCCN(C)CCS(C)(=O)=O.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine?
The InChIKey is HKGSYJGDPQXLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29N3O2S/c1-5-15(6-2)10-8-13-7-9-14(3)11-12-18(4,16)17/h13H,5-12H2,1-4H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine?
N-[2-(diethylamino)ethyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine has a molecular weight of 279.45 g/mol, XLogP of -0.11, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine is sourced from PubChem (CID 79859242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).