N'-butan-2-yl-N'-ethyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine

C11H26N2O2S — CID 62560173

IUPACN'-butan-2-yl-N'-ethyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
SMILESCCC(C)N(CC)CCNCCS(C)(=O)=O
InChIInChI=1S/C11H26N2O2S/c1-5-11(3)13(6-2)9-7-12-8-10-16(4,14)15/h11-12H,5-10H2,1-4H3
InChIKeyLRXXHNCGDRQRFJ-UHFFFAOYSA-N
MW250.41 g/mol
LogP0.74
Rot. Bonds9

About N'-butan-2-yl-N'-ethyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine

N'-butan-2-yl-N'-ethyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine (PubChem CID 62560173) has the molecular formula C11H26N2O2S and a molecular weight of 250.41 g/mol. Its IUPAC name is N'-butan-2-yl-N'-ethyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-butan-2-yl-N'-ethyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
PubChem CID62560173
Molecular FormulaC11H26N2O2S
Molecular Weight250.41 g/mol
Exact Mass250.17
IUPAC NameN'-butan-2-yl-N'-ethyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
SMILESCCC(C)N(CC)CCNCCS(C)(=O)=O
InChIInChI=1S/C11H26N2O2S/c1-5-11(3)13(6-2)9-7-12-8-10-16(4,14)15/h11-12H,5-10H2,1-4H3
InChIKeyLRXXHNCGDRQRFJ-UHFFFAOYSA-N
XLogP0.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 50.74
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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Frequently Asked Questions

What is the IUPAC name of N'-butan-2-yl-N'-ethyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine?
The IUPAC name of N'-butan-2-yl-N'-ethyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine (CID 62560173) is N'-butan-2-yl-N'-ethyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-butan-2-yl-N'-ethyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine?
The canonical SMILES for N'-butan-2-yl-N'-ethyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine is CCC(C)N(CC)CCNCCS(C)(=O)=O.
What is the InChIKey of N'-butan-2-yl-N'-ethyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine?
The InChIKey is LRXXHNCGDRQRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26N2O2S/c1-5-11(3)13(6-2)9-7-12-8-10-16(4,14)15/h11-12H,5-10H2,1-4H3.
What are the key properties of N'-butan-2-yl-N'-ethyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine?
N'-butan-2-yl-N'-ethyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine has a molecular weight of 250.41 g/mol, XLogP of 0.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butan-2-yl-N'-ethyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine is sourced from PubChem (CID 62560173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).