2-N-(2-methoxyethyl)-2-N-(3-methoxypropyl)-4-methylsulfanylbutane-1,2-diamine

C12H28N2O2S — CID 54985716

IUPAC2-N-(2-methoxyethyl)-2-N-(3-methoxypropyl)-4-methylsulfanylbutane-1,2-diamine
SMILESCOCCCN(CCOC)C(CN)CCSC
InChIInChI=1S/C12H28N2O2S/c1-15-8-4-6-14(7-9-16-2)12(11-13)5-10-17-3/h12H,4-11,13H2,1-3H3
InChIKeyBFFQZRTWAHKIQF-UHFFFAOYSA-N
MW264.43 g/mol
LogP1.05
Rot. Bonds12

About 2-N-(2-methoxyethyl)-2-N-(3-methoxypropyl)-4-methylsulfanylbutane-1,2-diamine

2-N-(2-methoxyethyl)-2-N-(3-methoxypropyl)-4-methylsulfanylbutane-1,2-diamine (PubChem CID 54985716) has the molecular formula C12H28N2O2S and a molecular weight of 264.43 g/mol. Its IUPAC name is 2-N-(2-methoxyethyl)-2-N-(3-methoxypropyl)-4-methylsulfanylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-(2-methoxyethyl)-2-N-(3-methoxypropyl)-4-methylsulfanylbutane-1,2-diamine
PubChem CID54985716
Molecular FormulaC12H28N2O2S
Molecular Weight264.43 g/mol
Exact Mass264.19
IUPAC Name2-N-(2-methoxyethyl)-2-N-(3-methoxypropyl)-4-methylsulfanylbutane-1,2-diamine
SMILESCOCCCN(CCOC)C(CN)CCSC
InChIInChI=1S/C12H28N2O2S/c1-15-8-4-6-14(7-9-16-2)12(11-13)5-10-17-3/h12H,4-11,13H2,1-3H3
InChIKeyBFFQZRTWAHKIQF-UHFFFAOYSA-N
XLogP1.05
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.43
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-N-(2-methoxyethyl)-2-N-(3-methoxypropyl)-4-methylsulfanylbutane-1,2-diamine?
The IUPAC name of 2-N-(2-methoxyethyl)-2-N-(3-methoxypropyl)-4-methylsulfanylbutane-1,2-diamine (CID 54985716) is 2-N-(2-methoxyethyl)-2-N-(3-methoxypropyl)-4-methylsulfanylbutane-1,2-diamine.
What is the SMILES notation for 2-N-(2-methoxyethyl)-2-N-(3-methoxypropyl)-4-methylsulfanylbutane-1,2-diamine?
The canonical SMILES for 2-N-(2-methoxyethyl)-2-N-(3-methoxypropyl)-4-methylsulfanylbutane-1,2-diamine is COCCCN(CCOC)C(CN)CCSC.
What is the InChIKey of 2-N-(2-methoxyethyl)-2-N-(3-methoxypropyl)-4-methylsulfanylbutane-1,2-diamine?
The InChIKey is BFFQZRTWAHKIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2O2S/c1-15-8-4-6-14(7-9-16-2)12(11-13)5-10-17-3/h12H,4-11,13H2,1-3H3.
What are the key properties of 2-N-(2-methoxyethyl)-2-N-(3-methoxypropyl)-4-methylsulfanylbutane-1,2-diamine?
2-N-(2-methoxyethyl)-2-N-(3-methoxypropyl)-4-methylsulfanylbutane-1,2-diamine has a molecular weight of 264.43 g/mol, XLogP of 1.05, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methoxyethyl)-2-N-(3-methoxypropyl)-4-methylsulfanylbutane-1,2-diamine is sourced from PubChem (CID 54985716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).