N'-methyl-N'-(3-methylsulfanylpropyl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine

C13H28N2OS — CID 114238378

IUPACN'-methyl-N'-(3-methylsulfanylpropyl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine
SMILESCSCCCN(C)CCNC(C)C1CCCO1
InChIInChI=1S/C13H28N2OS/c1-12(13-6-4-10-16-13)14-7-9-15(2)8-5-11-17-3/h12-14H,4-11H2,1-3H3
InChIKeyPLGQFZJJXVPFPT-UHFFFAOYSA-N
MW260.45 g/mol
LogP1.83
Rot. Bonds9

About N'-methyl-N'-(3-methylsulfanylpropyl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine

N'-methyl-N'-(3-methylsulfanylpropyl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine (PubChem CID 114238378) has the molecular formula C13H28N2OS and a molecular weight of 260.45 g/mol. Its IUPAC name is N'-methyl-N'-(3-methylsulfanylpropyl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-methyl-N'-(3-methylsulfanylpropyl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine
PubChem CID114238378
Molecular FormulaC13H28N2OS
Molecular Weight260.45 g/mol
Exact Mass260.19
IUPAC NameN'-methyl-N'-(3-methylsulfanylpropyl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine
SMILESCSCCCN(C)CCNC(C)C1CCCO1
InChIInChI=1S/C13H28N2OS/c1-12(13-6-4-10-16-13)14-7-9-15(2)8-5-11-17-3/h12-14H,4-11H2,1-3H3
InChIKeyPLGQFZJJXVPFPT-UHFFFAOYSA-N
XLogP1.83
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.45
LogP ≤ 51.83
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-methylsulfanylpropyl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine?
The IUPAC name of N'-methyl-N'-(3-methylsulfanylpropyl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine (CID 114238378) is N'-methyl-N'-(3-methylsulfanylpropyl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-methyl-N'-(3-methylsulfanylpropyl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-methyl-N'-(3-methylsulfanylpropyl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine is CSCCCN(C)CCNC(C)C1CCCO1.
What is the InChIKey of N'-methyl-N'-(3-methylsulfanylpropyl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine?
The InChIKey is PLGQFZJJXVPFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2OS/c1-12(13-6-4-10-16-13)14-7-9-15(2)8-5-11-17-3/h12-14H,4-11H2,1-3H3.
What are the key properties of N'-methyl-N'-(3-methylsulfanylpropyl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine?
N'-methyl-N'-(3-methylsulfanylpropyl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine has a molecular weight of 260.45 g/mol, XLogP of 1.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-(3-methylsulfanylpropyl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 114238378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).