[4-[1-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride

C16H26ClNO3 — CID 20836620

IUPAC[4-[1-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride
SMILESCC(=O)Oc1cc(C(C)C)c(OC(C)N(C)C)cc1C.Cl
InChIInChI=1S/C16H25NO3.ClH/c1-10(2)14-9-15(20-13(5)18)11(3)8-16(14)19-12(4)17(6)7;/h8-10,12H,1-7H3;1H
InChIKeyQBLABRZVYYEUGL-UHFFFAOYSA-N
MW315.84 g/mol
LogP3.75
Rot. Bonds5

About [4-[1-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride

[4-[1-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride (PubChem CID 20836620) has the molecular formula C16H26ClNO3 and a molecular weight of 315.84 g/mol. Its IUPAC name is [4-[1-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[4-[1-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride
PubChem CID20836620
Molecular FormulaC16H26ClNO3
Molecular Weight315.84 g/mol
Exact Mass315.16
IUPAC Name[4-[1-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride
SMILESCC(=O)Oc1cc(C(C)C)c(OC(C)N(C)C)cc1C.Cl
InChIInChI=1S/C16H25NO3.ClH/c1-10(2)14-9-15(20-13(5)18)11(3)8-16(14)19-12(4)17(6)7;/h8-10,12H,1-7H3;1H
InChIKeyQBLABRZVYYEUGL-UHFFFAOYSA-N
XLogP3.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.84
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-2-methyl-5-propan-2-yl-4-propan-2-yloxybenzene
CID 134182068
[2-acetyloxy-3,7-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborol-8-yl] acetate
CID 58776555
1-(dimethylamino)ethyl 2-acetyloxybenzoate
CID 21481334
[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 4-iodobutanoate
CID 69365611
(4-methoxy-2-methyl-5-propan-2-ylphenyl)-methylcarbamic acid
CID 115170722
1-(4,5-dimethoxy-2-methylphenyl)-1-(dimethylamino)propan-2-one
CID 116859967
(8-acetyloxy-3,7-dimethyldibenzothiophen-2-yl) acetate
CID 58849633
methyl N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-N-methylcarbamate
CID 115190466
(4-carbonochloridoyl-2-methylphenyl) acetate
CID 88906755
4-(1-bromoethoxy)-2-methyl-5-propan-2-ylphenol
CID 70417038
(2-acetyloxy-4-chlorosulfonyl-5-methylphenyl) acetate
CID 165346424
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoic acid
CID 16772315

Frequently Asked Questions

What is the IUPAC name of [4-[1-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride?
The IUPAC name of [4-[1-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride (CID 20836620) is [4-[1-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride.
What is the SMILES notation for [4-[1-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride?
The canonical SMILES for [4-[1-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride is CC(=O)Oc1cc(C(C)C)c(OC(C)N(C)C)cc1C.Cl.
What is the InChIKey of [4-[1-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride?
The InChIKey is QBLABRZVYYEUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3.ClH/c1-10(2)14-9-15(20-13(5)18)11(3)8-16(14)19-12(4)17(6)7;/h8-10,12H,1-7H3;1H.
What are the key properties of [4-[1-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride?
[4-[1-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride has a molecular weight of 315.84 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] acetate;hydrochloride is sourced from PubChem (CID 20836620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).