N'-methyl-N'-(3-methylsulfonylcyclohexyl)pentane-1,5-diamine

C13H28N2O2S — CID 107207165

IUPACN'-methyl-N'-(3-methylsulfonylcyclohexyl)pentane-1,5-diamine
SMILESCN(CCCCCN)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C13H28N2O2S/c1-15(10-5-3-4-9-14)12-7-6-8-13(11-12)18(2,16)17/h12-13H,3-11,14H2,1-2H3
InChIKeyAQWWNMZWICTFDP-UHFFFAOYSA-N
MW276.45 g/mol
LogP1.40
Rot. Bonds7

About N'-methyl-N'-(3-methylsulfonylcyclohexyl)pentane-1,5-diamine

N'-methyl-N'-(3-methylsulfonylcyclohexyl)pentane-1,5-diamine (PubChem CID 107207165) has the molecular formula C13H28N2O2S and a molecular weight of 276.45 g/mol. Its IUPAC name is N'-methyl-N'-(3-methylsulfonylcyclohexyl)pentane-1,5-diamine.

Molecular Properties

Compound NameN'-methyl-N'-(3-methylsulfonylcyclohexyl)pentane-1,5-diamine
PubChem CID107207165
Molecular FormulaC13H28N2O2S
Molecular Weight276.45 g/mol
Exact Mass276.19
IUPAC NameN'-methyl-N'-(3-methylsulfonylcyclohexyl)pentane-1,5-diamine
SMILESCN(CCCCCN)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C13H28N2O2S/c1-15(10-5-3-4-9-14)12-7-6-8-13(11-12)18(2,16)17/h12-13H,3-11,14H2,1-2H3
InChIKeyAQWWNMZWICTFDP-UHFFFAOYSA-N
XLogP1.40
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 51.40
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'-methyl-N'-(3-methylsulfonylcyclohexyl)pentane-1,5-diamine?
The IUPAC name of N'-methyl-N'-(3-methylsulfonylcyclohexyl)pentane-1,5-diamine (CID 107207165) is N'-methyl-N'-(3-methylsulfonylcyclohexyl)pentane-1,5-diamine.
What is the SMILES notation for N'-methyl-N'-(3-methylsulfonylcyclohexyl)pentane-1,5-diamine?
The canonical SMILES for N'-methyl-N'-(3-methylsulfonylcyclohexyl)pentane-1,5-diamine is CN(CCCCCN)C1CCCC(S(C)(=O)=O)C1.
What is the InChIKey of N'-methyl-N'-(3-methylsulfonylcyclohexyl)pentane-1,5-diamine?
The InChIKey is AQWWNMZWICTFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2S/c1-15(10-5-3-4-9-14)12-7-6-8-13(11-12)18(2,16)17/h12-13H,3-11,14H2,1-2H3.
What are the key properties of N'-methyl-N'-(3-methylsulfonylcyclohexyl)pentane-1,5-diamine?
N'-methyl-N'-(3-methylsulfonylcyclohexyl)pentane-1,5-diamine has a molecular weight of 276.45 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-(3-methylsulfonylcyclohexyl)pentane-1,5-diamine is sourced from PubChem (CID 107207165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).