[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride

C16H26ClNO3 — CID 6420039

IUPAC[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride
SMILESCC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C.Cl
InChIInChI=1S/C16H25NO3.ClH/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6;/h9-11H,7-8H2,1-6H3;1H
InChIKeyIPWGSXZCDPTDEH-UHFFFAOYSA-N
MW315.84 g/mol
LogP3.41
Rot. Bonds6

About [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride

[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride (PubChem CID 6420039) has the molecular formula C16H26ClNO3 and a molecular weight of 315.84 g/mol. Its IUPAC name is [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride
PubChem CID6420039
Molecular FormulaC16H26ClNO3
Molecular Weight315.84 g/mol
Exact Mass315.16
IUPAC Name[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride
SMILESCC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C.Cl
InChIInChI=1S/C16H25NO3.ClH/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6;/h9-11H,7-8H2,1-6H3;1H
InChIKeyIPWGSXZCDPTDEH-UHFFFAOYSA-N
XLogP3.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.84
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride?
The IUPAC name of [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride (CID 6420039) is [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride.
What is the SMILES notation for [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride?
The canonical SMILES for [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride is CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C.Cl.
What is the InChIKey of [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride?
The InChIKey is IPWGSXZCDPTDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3.ClH/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6;/h9-11H,7-8H2,1-6H3;1H.
What are the key properties of [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride?
[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride has a molecular weight of 315.84 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride is sourced from PubChem (CID 6420039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).