[4-[1-acetyloxy-2-(methylamino)ethyl]phenyl] acetate;hydrochloride

C13H18ClNO4 — CID 67440195

IUPAC[4-[1-acetyloxy-2-(methylamino)ethyl]phenyl] acetate;hydrochloride
SMILESCNCC(OC(C)=O)c1ccc(OC(C)=O)cc1.Cl
InChIInChI=1S/C13H17NO4.ClH/c1-9(15)17-12-6-4-11(5-7-12)13(8-14-3)18-10(2)16;/h4-7,13-14H,8H2,1-3H3;1H
InChIKeyOSCTXHBGXUJZPJ-UHFFFAOYSA-N
MW287.74 g/mol
LogP1.86
Rot. Bonds5

About [4-[1-acetyloxy-2-(methylamino)ethyl]phenyl] acetate;hydrochloride

[4-[1-acetyloxy-2-(methylamino)ethyl]phenyl] acetate;hydrochloride (PubChem CID 67440195) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is [4-[1-acetyloxy-2-(methylamino)ethyl]phenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[4-[1-acetyloxy-2-(methylamino)ethyl]phenyl] acetate;hydrochloride
PubChem CID67440195
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name[4-[1-acetyloxy-2-(methylamino)ethyl]phenyl] acetate;hydrochloride
SMILESCNCC(OC(C)=O)c1ccc(OC(C)=O)cc1.Cl
InChIInChI=1S/C13H17NO4.ClH/c1-9(15)17-12-6-4-11(5-7-12)13(8-14-3)18-10(2)16;/h4-7,13-14H,8H2,1-3H3;1H
InChIKeyOSCTXHBGXUJZPJ-UHFFFAOYSA-N
XLogP1.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(1R)-1-acetyloxypropyl]phenyl] acetate
CID 42612647
[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] acetate
CID 95004375
[4-(1-acetyloxy-2-phenylsulfanylethyl)phenyl] acetate
CID 102498082
[(1R)-1-(3-hydroxyphenyl)-2-(methylamino)ethyl] acetate
CID 171394362
[4-(1-acetyloxy-2-oxopropyl)phenyl] acetate
CID 70499233
[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate;hydrochloride
CID 171209800
[(2R,4S)-4-acetyloxy-4-(4-methoxyphenyl)butan-2-yl] acetate
CID 134966639
[(1S)-2-acetamido-1-(4-chlorophenyl)ethyl] acetate
CID 14954517
[4-[(1S)-1-amino-3,3-difluoropropyl]phenyl] acetate;hydrochloride
CID 171313184
[(1R)-2-iodo-1-(4-methoxyphenyl)ethyl] acetate
CID 129391786
[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate
CID 171209799
[4-[(1S)-1-acetyloxy-2,2,2-trifluoroethyl]phenyl] acetate
CID 101205485

Frequently Asked Questions

What is the IUPAC name of [4-[1-acetyloxy-2-(methylamino)ethyl]phenyl] acetate;hydrochloride?
The IUPAC name of [4-[1-acetyloxy-2-(methylamino)ethyl]phenyl] acetate;hydrochloride (CID 67440195) is [4-[1-acetyloxy-2-(methylamino)ethyl]phenyl] acetate;hydrochloride.
What is the SMILES notation for [4-[1-acetyloxy-2-(methylamino)ethyl]phenyl] acetate;hydrochloride?
The canonical SMILES for [4-[1-acetyloxy-2-(methylamino)ethyl]phenyl] acetate;hydrochloride is CNCC(OC(C)=O)c1ccc(OC(C)=O)cc1.Cl.
What is the InChIKey of [4-[1-acetyloxy-2-(methylamino)ethyl]phenyl] acetate;hydrochloride?
The InChIKey is OSCTXHBGXUJZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4.ClH/c1-9(15)17-12-6-4-11(5-7-12)13(8-14-3)18-10(2)16;/h4-7,13-14H,8H2,1-3H3;1H.
What are the key properties of [4-[1-acetyloxy-2-(methylamino)ethyl]phenyl] acetate;hydrochloride?
[4-[1-acetyloxy-2-(methylamino)ethyl]phenyl] acetate;hydrochloride has a molecular weight of 287.74 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-acetyloxy-2-(methylamino)ethyl]phenyl] acetate;hydrochloride is sourced from PubChem (CID 67440195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).