1-(2-butoxyethoxy)-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol

C14H31NO3S — CID 63967142

IUPAC1-(2-butoxyethoxy)-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol
SMILESCCCCOCCOCC(O)CNCC(C)CSC
InChIInChI=1S/C14H31NO3S/c1-4-5-6-17-7-8-18-11-14(16)10-15-9-13(2)12-19-3/h13-16H,4-12H2,1-3H3
InChIKeyWVHUWBNESPUDTM-UHFFFAOYSA-N
MW293.47 g/mol
LogP1.77
Rot. Bonds14

About 1-(2-butoxyethoxy)-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol

1-(2-butoxyethoxy)-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol (PubChem CID 63967142) has the molecular formula C14H31NO3S and a molecular weight of 293.47 g/mol. Its IUPAC name is 1-(2-butoxyethoxy)-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-(2-butoxyethoxy)-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol
PubChem CID63967142
Molecular FormulaC14H31NO3S
Molecular Weight293.47 g/mol
Exact Mass293.20
IUPAC Name1-(2-butoxyethoxy)-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol
SMILESCCCCOCCOCC(O)CNCC(C)CSC
InChIInChI=1S/C14H31NO3S/c1-4-5-6-17-7-8-18-11-14(16)10-15-9-13(2)12-19-3/h13-16H,4-12H2,1-3H3
InChIKeyWVHUWBNESPUDTM-UHFFFAOYSA-N
XLogP1.77
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.47
LogP ≤ 51.77
H-Bond Donors ≤ 52
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 1-(2-butoxyethoxy)-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol?
The IUPAC name of 1-(2-butoxyethoxy)-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol (CID 63967142) is 1-(2-butoxyethoxy)-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol.
What is the SMILES notation for 1-(2-butoxyethoxy)-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol?
The canonical SMILES for 1-(2-butoxyethoxy)-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol is CCCCOCCOCC(O)CNCC(C)CSC.
What is the InChIKey of 1-(2-butoxyethoxy)-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol?
The InChIKey is WVHUWBNESPUDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO3S/c1-4-5-6-17-7-8-18-11-14(16)10-15-9-13(2)12-19-3/h13-16H,4-12H2,1-3H3.
What are the key properties of 1-(2-butoxyethoxy)-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol?
1-(2-butoxyethoxy)-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol has a molecular weight of 293.47 g/mol, XLogP of 1.77, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethoxy)-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol is sourced from PubChem (CID 63967142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).