N-(cyclohexylmethyl)-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine

C13H28N2O2S — CID 79858955

IUPACN-(cyclohexylmethyl)-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine
SMILESCN(CCNCC1CCCCC1)CCS(C)(=O)=O
InChIInChI=1S/C13H28N2O2S/c1-15(10-11-18(2,16)17)9-8-14-12-13-6-4-3-5-7-13/h13-14H,3-12H2,1-2H3
InChIKeyXCNYUJQLJBATQP-UHFFFAOYSA-N
MW276.45 g/mol
LogP1.13
Rot. Bonds8

About N-(cyclohexylmethyl)-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine

N-(cyclohexylmethyl)-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine (PubChem CID 79858955) has the molecular formula C13H28N2O2S and a molecular weight of 276.45 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine
PubChem CID79858955
Molecular FormulaC13H28N2O2S
Molecular Weight276.45 g/mol
Exact Mass276.19
IUPAC NameN-(cyclohexylmethyl)-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine
SMILESCN(CCNCC1CCCCC1)CCS(C)(=O)=O
InChIInChI=1S/C13H28N2O2S/c1-15(10-11-18(2,16)17)9-8-14-12-13-6-4-3-5-7-13/h13-14H,3-12H2,1-2H3
InChIKeyXCNYUJQLJBATQP-UHFFFAOYSA-N
XLogP1.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 51.13
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-(cyclohexylmethyl)-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine?
The IUPAC name of N-(cyclohexylmethyl)-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine (CID 79858955) is N-(cyclohexylmethyl)-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine.
What is the SMILES notation for N-(cyclohexylmethyl)-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine?
The canonical SMILES for N-(cyclohexylmethyl)-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine is CN(CCNCC1CCCCC1)CCS(C)(=O)=O.
What is the InChIKey of N-(cyclohexylmethyl)-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine?
The InChIKey is XCNYUJQLJBATQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2S/c1-15(10-11-18(2,16)17)9-8-14-12-13-6-4-3-5-7-13/h13-14H,3-12H2,1-2H3.
What are the key properties of N-(cyclohexylmethyl)-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine?
N-(cyclohexylmethyl)-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine has a molecular weight of 276.45 g/mol, XLogP of 1.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine is sourced from PubChem (CID 79858955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).