N'-methyl-N'-(2-methylsulfonylethyl)-N-(3-propan-2-yloxypropyl)ethane-1,2-diamine

C12H28N2O3S — CID 79859053

IUPACN'-methyl-N'-(2-methylsulfonylethyl)-N-(3-propan-2-yloxypropyl)ethane-1,2-diamine
SMILESCC(C)OCCCNCCN(C)CCS(C)(=O)=O
InChIInChI=1S/C12H28N2O3S/c1-12(2)17-10-5-6-13-7-8-14(3)9-11-18(4,15)16/h12-13H,5-11H2,1-4H3
InChIKeyVSPJCFFLJGWGSJ-UHFFFAOYSA-N
MW280.43 g/mol
LogP0.37
Rot. Bonds11

About N'-methyl-N'-(2-methylsulfonylethyl)-N-(3-propan-2-yloxypropyl)ethane-1,2-diamine

N'-methyl-N'-(2-methylsulfonylethyl)-N-(3-propan-2-yloxypropyl)ethane-1,2-diamine (PubChem CID 79859053) has the molecular formula C12H28N2O3S and a molecular weight of 280.43 g/mol. Its IUPAC name is N'-methyl-N'-(2-methylsulfonylethyl)-N-(3-propan-2-yloxypropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-methyl-N'-(2-methylsulfonylethyl)-N-(3-propan-2-yloxypropyl)ethane-1,2-diamine
PubChem CID79859053
Molecular FormulaC12H28N2O3S
Molecular Weight280.43 g/mol
Exact Mass280.18
IUPAC NameN'-methyl-N'-(2-methylsulfonylethyl)-N-(3-propan-2-yloxypropyl)ethane-1,2-diamine
SMILESCC(C)OCCCNCCN(C)CCS(C)(=O)=O
InChIInChI=1S/C12H28N2O3S/c1-12(2)17-10-5-6-13-7-8-14(3)9-11-18(4,15)16/h12-13H,5-11H2,1-4H3
InChIKeyVSPJCFFLJGWGSJ-UHFFFAOYSA-N
XLogP0.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 50.37
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'-methyl-N'-(3-methylbutyl)-N-(3-propan-2-yloxypropyl)ethane-1,2-diamine
CID 62557410
N'-methyl-N'-propan-2-yl-N-(3-propan-2-yloxypropyl)propane-1,3-diamine
CID 176860876
N-[2-(diethylamino)ethyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 79859242
N-hexyl-N'-methyl-N'-(2-propan-2-yloxyethyl)ethane-1,2-diamine
CID 81068895
N'-methyl-N-(3-propan-2-yloxypropyl)-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 55090335
N-(2-ethylsulfonylethyl)-4-propan-2-yloxybutan-1-amine
CID 106010216
N'-(furan-2-ylmethyl)-N'-methyl-N-(3-propan-2-yloxypropyl)ethane-1,2-diamine
CID 55089694
N',N'-bis(3-methylbutyl)-N-(3-propan-2-yloxypropyl)ethane-1,2-diamine
CID 107871434
N'-methyl-N'-(2-methylsulfonylethyl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 79858313
N'-methyl-N'-propan-2-yl-N-(2-propan-2-yloxyethyl)ethane-1,2-diamine
CID 62641029
N-(2-methoxyethyl)-N'-methyl-N'-(2-propan-2-yloxyethyl)propane-1,3-diamine
CID 81055191
N-(cyclohexylmethyl)-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 79858955

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-(2-methylsulfonylethyl)-N-(3-propan-2-yloxypropyl)ethane-1,2-diamine?
The IUPAC name of N'-methyl-N'-(2-methylsulfonylethyl)-N-(3-propan-2-yloxypropyl)ethane-1,2-diamine (CID 79859053) is N'-methyl-N'-(2-methylsulfonylethyl)-N-(3-propan-2-yloxypropyl)ethane-1,2-diamine.
What is the SMILES notation for N'-methyl-N'-(2-methylsulfonylethyl)-N-(3-propan-2-yloxypropyl)ethane-1,2-diamine?
The canonical SMILES for N'-methyl-N'-(2-methylsulfonylethyl)-N-(3-propan-2-yloxypropyl)ethane-1,2-diamine is CC(C)OCCCNCCN(C)CCS(C)(=O)=O.
What is the InChIKey of N'-methyl-N'-(2-methylsulfonylethyl)-N-(3-propan-2-yloxypropyl)ethane-1,2-diamine?
The InChIKey is VSPJCFFLJGWGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2O3S/c1-12(2)17-10-5-6-13-7-8-14(3)9-11-18(4,15)16/h12-13H,5-11H2,1-4H3.
What are the key properties of N'-methyl-N'-(2-methylsulfonylethyl)-N-(3-propan-2-yloxypropyl)ethane-1,2-diamine?
N'-methyl-N'-(2-methylsulfonylethyl)-N-(3-propan-2-yloxypropyl)ethane-1,2-diamine has a molecular weight of 280.43 g/mol, XLogP of 0.37, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-(2-methylsulfonylethyl)-N-(3-propan-2-yloxypropyl)ethane-1,2-diamine is sourced from PubChem (CID 79859053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).