methyl 2-(6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate

C13H17NO2 — CID 105474196

IUPACmethyl 2-(6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
SMILESCOC(=O)CC1NCCc2cc(C)ccc21
InChIInChI=1S/C13H17NO2/c1-9-3-4-11-10(7-9)5-6-14-12(11)8-13(15)16-2/h3-4,7,12,14H,5-6,8H2,1-2H3
InChIKeyJJUHHGBSHZUVRO-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.74
Rot. Bonds2

About methyl 2-(6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate

methyl 2-(6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate (PubChem CID 105474196) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl 2-(6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
PubChem CID105474196
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl 2-(6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
SMILESCOC(=O)CC1NCCc2cc(C)ccc21
InChIInChI=1S/C13H17NO2/c1-9-3-4-11-10(7-9)5-6-14-12(11)8-13(15)16-2/h3-4,7,12,14H,5-6,8H2,1-2H3
InChIKeyJJUHHGBSHZUVRO-UHFFFAOYSA-N
XLogP1.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
CID 105480341
methyl 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
CID 46274582
4-[[(1R)-6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol
CID 96995480
methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate
CID 59687298
6-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid;hydrochloride
CID 53408438
methyl 2-[(1R)-2,3-dihydro-1H-isoindol-1-yl]acetate
CID 86336587
methyl 2-(5-methyl-2,3-dihydro-1H-inden-2-yl)acetate
CID 20765973
1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one
CID 54506652
ethyl 2-(5-iodo-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
CID 86711321
1-[(3,5-dimethylphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 106777888
1-tert-butyl-6-methyl-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 45158331
(7-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methanol
CID 83358890

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate?
The IUPAC name of methyl 2-(6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate (CID 105474196) is methyl 2-(6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate.
What is the SMILES notation for methyl 2-(6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate?
The canonical SMILES for methyl 2-(6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate is COC(=O)CC1NCCc2cc(C)ccc21.
What is the InChIKey of methyl 2-(6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate?
The InChIKey is JJUHHGBSHZUVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-3-4-11-10(7-9)5-6-14-12(11)8-13(15)16-2/h3-4,7,12,14H,5-6,8H2,1-2H3.
What are the key properties of methyl 2-(6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate?
methyl 2-(6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate has a molecular weight of 219.28 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate is sourced from PubChem (CID 105474196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).