[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl] acetate;hydrochloride

C17H28ClNO4 — CID 656682

IUPAC[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl] acetate;hydrochloride
SMILESCC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C.Cl
InChIInChI=1S/C17H27NO4.ClH/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4;/h7,10,15,18,20H,8-9H2,1-6H3;1H
InChIKeyBLWNYSZZZWQCKO-UHFFFAOYSA-N
MW345.87 g/mol
LogP2.70
Rot. Bonds7

About [4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl] acetate;hydrochloride

[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl] acetate;hydrochloride (PubChem CID 656682) has the molecular formula C17H28ClNO4 and a molecular weight of 345.87 g/mol. Its IUPAC name is [4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl] acetate;hydrochloride
PubChem CID656682
Molecular FormulaC17H28ClNO4
Molecular Weight345.87 g/mol
Exact Mass345.17
IUPAC Name[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl] acetate;hydrochloride
SMILESCC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C.Cl
InChIInChI=1S/C17H27NO4.ClH/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4;/h7,10,15,18,20H,8-9H2,1-6H3;1H
InChIKeyBLWNYSZZZWQCKO-UHFFFAOYSA-N
XLogP2.70
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.87
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl] acetate;hydrochloride?
The IUPAC name of [4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl] acetate;hydrochloride (CID 656682) is [4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl] acetate;hydrochloride.
What is the SMILES notation for [4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl] acetate;hydrochloride?
The canonical SMILES for [4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl] acetate;hydrochloride is CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C.Cl.
What is the InChIKey of [4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl] acetate;hydrochloride?
The InChIKey is BLWNYSZZZWQCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4.ClH/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4;/h7,10,15,18,20H,8-9H2,1-6H3;1H.
What are the key properties of [4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl] acetate;hydrochloride?
[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl] acetate;hydrochloride has a molecular weight of 345.87 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl] acetate;hydrochloride is sourced from PubChem (CID 656682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).