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

C13H30N2S — CID 43208028

IUPAC3-ethyl-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)pentane-1,2-diamine
SMILESCCC(CC)C(CNCCCSC)N(C)C
InChIInChI=1S/C13H30N2S/c1-6-12(7-2)13(15(3)4)11-14-9-8-10-16-5/h12-14H,6-11H2,1-5H3
InChIKeyXIBVDUGYCGZEOP-UHFFFAOYSA-N
MW246.46 g/mol
LogP2.70
Rot. Bonds10

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

3-ethyl-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)pentane-1,2-diamine (PubChem CID 43208028) has the molecular formula C13H30N2S and a molecular weight of 246.46 g/mol. Its IUPAC name is 3-ethyl-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)pentane-1,2-diamine.

Molecular Properties

Compound Name3-ethyl-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)pentane-1,2-diamine
PubChem CID43208028
Molecular FormulaC13H30N2S
Molecular Weight246.46 g/mol
Exact Mass246.21
IUPAC Name3-ethyl-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)pentane-1,2-diamine
SMILESCCC(CC)C(CNCCCSC)N(C)C
InChIInChI=1S/C13H30N2S/c1-6-12(7-2)13(15(3)4)11-14-9-8-10-16-5/h12-14H,6-11H2,1-5H3
InChIKeyXIBVDUGYCGZEOP-UHFFFAOYSA-N
XLogP2.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.46
LogP ≤ 52.70
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 3-ethyl-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)pentane-1,2-diamine?
The IUPAC name of 3-ethyl-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)pentane-1,2-diamine (CID 43208028) is 3-ethyl-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)pentane-1,2-diamine.
What is the SMILES notation for 3-ethyl-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)pentane-1,2-diamine?
The canonical SMILES for 3-ethyl-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)pentane-1,2-diamine is CCC(CC)C(CNCCCSC)N(C)C.
What is the InChIKey of 3-ethyl-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)pentane-1,2-diamine?
The InChIKey is XIBVDUGYCGZEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N2S/c1-6-12(7-2)13(15(3)4)11-14-9-8-10-16-5/h12-14H,6-11H2,1-5H3.
What are the key properties of 3-ethyl-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)pentane-1,2-diamine?
3-ethyl-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)pentane-1,2-diamine has a molecular weight of 246.46 g/mol, XLogP of 2.70, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)pentane-1,2-diamine is sourced from PubChem (CID 43208028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).