2-ethyl-1-(propylamino)propane-1,3-diol

C8H19NO2 — CID 21452282

IUPAC2-ethyl-1-(propylamino)propane-1,3-diol
SMILESCCCNC(O)C(CC)CO
InChIInChI=1S/C8H19NO2/c1-3-5-9-8(11)7(4-2)6-10/h7-11H,3-6H2,1-2H3
InChIKeyZHTIFBWGQFPAJW-UHFFFAOYSA-N
MW161.25 g/mol
LogP0.32
Rot. Bonds6

About 2-ethyl-1-(propylamino)propane-1,3-diol

2-ethyl-1-(propylamino)propane-1,3-diol (PubChem CID 21452282) has the molecular formula C8H19NO2 and a molecular weight of 161.25 g/mol. Its IUPAC name is 2-ethyl-1-(propylamino)propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-1-(propylamino)propane-1,3-diol
PubChem CID21452282
Molecular FormulaC8H19NO2
Molecular Weight161.25 g/mol
Exact Mass161.14
IUPAC Name2-ethyl-1-(propylamino)propane-1,3-diol
SMILESCCCNC(O)C(CC)CO
InChIInChI=1S/C8H19NO2/c1-3-5-9-8(11)7(4-2)6-10/h7-11H,3-6H2,1-2H3
InChIKeyZHTIFBWGQFPAJW-UHFFFAOYSA-N
XLogP0.32
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(propylamino)propane-1,3-diol?
The IUPAC name of 2-ethyl-1-(propylamino)propane-1,3-diol (CID 21452282) is 2-ethyl-1-(propylamino)propane-1,3-diol.
What is the SMILES notation for 2-ethyl-1-(propylamino)propane-1,3-diol?
The canonical SMILES for 2-ethyl-1-(propylamino)propane-1,3-diol is CCCNC(O)C(CC)CO.
What is the InChIKey of 2-ethyl-1-(propylamino)propane-1,3-diol?
The InChIKey is ZHTIFBWGQFPAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO2/c1-3-5-9-8(11)7(4-2)6-10/h7-11H,3-6H2,1-2H3.
What are the key properties of 2-ethyl-1-(propylamino)propane-1,3-diol?
2-ethyl-1-(propylamino)propane-1,3-diol has a molecular weight of 161.25 g/mol, XLogP of 0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(propylamino)propane-1,3-diol is sourced from PubChem (CID 21452282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).