N'-ethyl-2,2-dimethyl-N'-(3-methylsulfanylpropyl)propane-1,3-diamine

C11H26N2S — CID 79659864

IUPACN'-ethyl-2,2-dimethyl-N'-(3-methylsulfanylpropyl)propane-1,3-diamine
SMILESCCN(CCCSC)CC(C)(C)CN
InChIInChI=1S/C11H26N2S/c1-5-13(7-6-8-14-4)10-11(2,3)9-12/h5-10,12H2,1-4H3
InChIKeyFIBKMJAGGWAUBI-UHFFFAOYSA-N
MW218.41 g/mol
LogP2.05
Rot. Bonds8

About N'-ethyl-2,2-dimethyl-N'-(3-methylsulfanylpropyl)propane-1,3-diamine

N'-ethyl-2,2-dimethyl-N'-(3-methylsulfanylpropyl)propane-1,3-diamine (PubChem CID 79659864) has the molecular formula C11H26N2S and a molecular weight of 218.41 g/mol. Its IUPAC name is N'-ethyl-2,2-dimethyl-N'-(3-methylsulfanylpropyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-ethyl-2,2-dimethyl-N'-(3-methylsulfanylpropyl)propane-1,3-diamine
PubChem CID79659864
Molecular FormulaC11H26N2S
Molecular Weight218.41 g/mol
Exact Mass218.18
IUPAC NameN'-ethyl-2,2-dimethyl-N'-(3-methylsulfanylpropyl)propane-1,3-diamine
SMILESCCN(CCCSC)CC(C)(C)CN
InChIInChI=1S/C11H26N2S/c1-5-13(7-6-8-14-4)10-11(2,3)9-12/h5-10,12H2,1-4H3
InChIKeyFIBKMJAGGWAUBI-UHFFFAOYSA-N
XLogP2.05
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-ethyl-2,2-dimethyl-N'-(3-methylsulfanylpropyl)propane-1,3-diamine?
The IUPAC name of N'-ethyl-2,2-dimethyl-N'-(3-methylsulfanylpropyl)propane-1,3-diamine (CID 79659864) is N'-ethyl-2,2-dimethyl-N'-(3-methylsulfanylpropyl)propane-1,3-diamine.
What is the SMILES notation for N'-ethyl-2,2-dimethyl-N'-(3-methylsulfanylpropyl)propane-1,3-diamine?
The canonical SMILES for N'-ethyl-2,2-dimethyl-N'-(3-methylsulfanylpropyl)propane-1,3-diamine is CCN(CCCSC)CC(C)(C)CN.
What is the InChIKey of N'-ethyl-2,2-dimethyl-N'-(3-methylsulfanylpropyl)propane-1,3-diamine?
The InChIKey is FIBKMJAGGWAUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26N2S/c1-5-13(7-6-8-14-4)10-11(2,3)9-12/h5-10,12H2,1-4H3.
What are the key properties of N'-ethyl-2,2-dimethyl-N'-(3-methylsulfanylpropyl)propane-1,3-diamine?
N'-ethyl-2,2-dimethyl-N'-(3-methylsulfanylpropyl)propane-1,3-diamine has a molecular weight of 218.41 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-2,2-dimethyl-N'-(3-methylsulfanylpropyl)propane-1,3-diamine is sourced from PubChem (CID 79659864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).