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

C13H30N2O2S — CID 62558653

IUPACN'-butan-2-yl-N'-butyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
SMILESCCCCN(CCNCCS(C)(=O)=O)C(C)CC
InChIInChI=1S/C13H30N2O2S/c1-5-7-10-15(13(3)6-2)11-8-14-9-12-18(4,16)17/h13-14H,5-12H2,1-4H3
InChIKeyBWJCBMCBORZABS-UHFFFAOYSA-N
MW278.46 g/mol
LogP1.52
Rot. Bonds11

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

N'-butan-2-yl-N'-butyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine (PubChem CID 62558653) has the molecular formula C13H30N2O2S and a molecular weight of 278.46 g/mol. Its IUPAC name is N'-butan-2-yl-N'-butyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-butan-2-yl-N'-butyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
PubChem CID62558653
Molecular FormulaC13H30N2O2S
Molecular Weight278.46 g/mol
Exact Mass278.20
IUPAC NameN'-butan-2-yl-N'-butyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
SMILESCCCCN(CCNCCS(C)(=O)=O)C(C)CC
InChIInChI=1S/C13H30N2O2S/c1-5-7-10-15(13(3)6-2)11-8-14-9-12-18(4,16)17/h13-14H,5-12H2,1-4H3
InChIKeyBWJCBMCBORZABS-UHFFFAOYSA-N
XLogP1.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 51.52
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'-butyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine?
The IUPAC name of N'-butan-2-yl-N'-butyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine (CID 62558653) is N'-butan-2-yl-N'-butyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-butan-2-yl-N'-butyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine?
The canonical SMILES for N'-butan-2-yl-N'-butyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine is CCCCN(CCNCCS(C)(=O)=O)C(C)CC.
What is the InChIKey of N'-butan-2-yl-N'-butyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine?
The InChIKey is BWJCBMCBORZABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N2O2S/c1-5-7-10-15(13(3)6-2)11-8-14-9-12-18(4,16)17/h13-14H,5-12H2,1-4H3.
What are the key properties of N'-butan-2-yl-N'-butyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine?
N'-butan-2-yl-N'-butyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine has a molecular weight of 278.46 g/mol, XLogP of 1.52, 11 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'-butyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine is sourced from PubChem (CID 62558653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).