[2-acetyloxy-3-(methylamino)propyl] acetate;hydrochloride

C8H16ClNO4 — CID 23093461

IUPAC[2-acetyloxy-3-(methylamino)propyl] acetate;hydrochloride
SMILESCNCC(COC(C)=O)OC(C)=O.Cl
InChIInChI=1S/C8H15NO4.ClH/c1-6(10)12-5-8(4-9-3)13-7(2)11;/h8-9H,4-5H2,1-3H3;1H
InChIKeyMJMKWLGVLAFYIO-UHFFFAOYSA-N
MW225.67 g/mol
LogP0.12
Rot. Bonds5

About [2-acetyloxy-3-(methylamino)propyl] acetate;hydrochloride

[2-acetyloxy-3-(methylamino)propyl] acetate;hydrochloride (PubChem CID 23093461) has the molecular formula C8H16ClNO4 and a molecular weight of 225.67 g/mol. Its IUPAC name is [2-acetyloxy-3-(methylamino)propyl] acetate;hydrochloride.

Molecular Properties

Compound Name[2-acetyloxy-3-(methylamino)propyl] acetate;hydrochloride
PubChem CID23093461
Molecular FormulaC8H16ClNO4
Molecular Weight225.67 g/mol
Exact Mass225.08
IUPAC Name[2-acetyloxy-3-(methylamino)propyl] acetate;hydrochloride
SMILESCNCC(COC(C)=O)OC(C)=O.Cl
InChIInChI=1S/C8H15NO4.ClH/c1-6(10)12-5-8(4-9-3)13-7(2)11;/h8-9H,4-5H2,1-3H3;1H
InChIKeyMJMKWLGVLAFYIO-UHFFFAOYSA-N
XLogP0.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-(methylamino)propyl] acetate;hydrochloride?
The IUPAC name of [2-acetyloxy-3-(methylamino)propyl] acetate;hydrochloride (CID 23093461) is [2-acetyloxy-3-(methylamino)propyl] acetate;hydrochloride.
What is the SMILES notation for [2-acetyloxy-3-(methylamino)propyl] acetate;hydrochloride?
The canonical SMILES for [2-acetyloxy-3-(methylamino)propyl] acetate;hydrochloride is CNCC(COC(C)=O)OC(C)=O.Cl.
What is the InChIKey of [2-acetyloxy-3-(methylamino)propyl] acetate;hydrochloride?
The InChIKey is MJMKWLGVLAFYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4.ClH/c1-6(10)12-5-8(4-9-3)13-7(2)11;/h8-9H,4-5H2,1-3H3;1H.
What are the key properties of [2-acetyloxy-3-(methylamino)propyl] acetate;hydrochloride?
[2-acetyloxy-3-(methylamino)propyl] acetate;hydrochloride has a molecular weight of 225.67 g/mol, XLogP of 0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-(methylamino)propyl] acetate;hydrochloride is sourced from PubChem (CID 23093461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).