[2-(3,4-dihydroisoquinolin-1-yl)-5-methylphenyl] acetate

C18H17NO2 — CID 102460175

IUPAC[2-(3,4-dihydroisoquinolin-1-yl)-5-methylphenyl] acetate
SMILESCC(=O)Oc1cc(C)ccc1C1=NCCc2ccccc21
InChIInChI=1S/C18H17NO2/c1-12-7-8-16(17(11-12)21-13(2)20)18-15-6-4-3-5-14(15)9-10-19-18/h3-8,11H,9-10H2,1-2H3
InChIKeySJEXXWIDMYBQJD-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.31
Rot. Bonds2

About [2-(3,4-dihydroisoquinolin-1-yl)-5-methylphenyl] acetate

[2-(3,4-dihydroisoquinolin-1-yl)-5-methylphenyl] acetate (PubChem CID 102460175) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is [2-(3,4-dihydroisoquinolin-1-yl)-5-methylphenyl] acetate.

Molecular Properties

Compound Name[2-(3,4-dihydroisoquinolin-1-yl)-5-methylphenyl] acetate
PubChem CID102460175
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name[2-(3,4-dihydroisoquinolin-1-yl)-5-methylphenyl] acetate
SMILESCC(=O)Oc1cc(C)ccc1C1=NCCc2ccccc21
InChIInChI=1S/C18H17NO2/c1-12-7-8-16(17(11-12)21-13(2)20)18-15-6-4-3-5-14(15)9-10-19-18/h3-8,11H,9-10H2,1-2H3
InChIKeySJEXXWIDMYBQJD-UHFFFAOYSA-N
XLogP3.31
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,3-Dimethyl-3,4-dihydro-isoquinolin-1-yl)-chromen-2-one
CID 709474
7-ethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]chromen-2-one
CID 2461072
4-[[Benzyl(methyl)amino]methyl]-5,7-dimethylchromen-2-one
CID 51359947
(3R)-8-methoxy-1,3-dimethyl-5-(p-tolyl)-3,4-dihydroisoquinoline
CID 49845723
7,8-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]chromen-2-one
CID 2088232
3,4-Dihydroisoquinoline, 1-[3-methoxybenzyl]-6-methoxy-
CID 624494
1-Phenyl-6-phenylmethoxy-3,4-dihydroisoquinoline
CID 11045230
1-Butyl-6-phenylmethoxy-3,4-dihydroisoquinoline
CID 11833257
4-hydroxy-3-[C-methyl-N-[(2-methylphenyl)methyl]carbonimidoyl]chromen-2-one
CID 162656278
3-(3,3-diethyl-3,4-dihydroisoquinolin-1-yl)-2H-chromen-2-one
CID 752149
1-[(3-Methylphenoxy)methyl]-3,4-dihydroisoquinoline
CID 15956597
6,8-Dimethyl-5-phenyl-2,3-dihydro-1,4-benzoxazepine
CID 129874488

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroisoquinolin-1-yl)-5-methylphenyl] acetate?
The IUPAC name of [2-(3,4-dihydroisoquinolin-1-yl)-5-methylphenyl] acetate (CID 102460175) is [2-(3,4-dihydroisoquinolin-1-yl)-5-methylphenyl] acetate.
What is the SMILES notation for [2-(3,4-dihydroisoquinolin-1-yl)-5-methylphenyl] acetate?
The canonical SMILES for [2-(3,4-dihydroisoquinolin-1-yl)-5-methylphenyl] acetate is CC(=O)Oc1cc(C)ccc1C1=NCCc2ccccc21.
What is the InChIKey of [2-(3,4-dihydroisoquinolin-1-yl)-5-methylphenyl] acetate?
The InChIKey is SJEXXWIDMYBQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-12-7-8-16(17(11-12)21-13(2)20)18-15-6-4-3-5-14(15)9-10-19-18/h3-8,11H,9-10H2,1-2H3.
What are the key properties of [2-(3,4-dihydroisoquinolin-1-yl)-5-methylphenyl] acetate?
[2-(3,4-dihydroisoquinolin-1-yl)-5-methylphenyl] acetate has a molecular weight of 279.34 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroisoquinolin-1-yl)-5-methylphenyl] acetate is sourced from PubChem (CID 102460175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).