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

C12H15NO2 — CID 91844783

IUPACmethyl 2-(1,2,3,4-tetrahydroisoquinolin-4-yl)acetate
SMILESCOC(=O)CC1CNCc2ccccc21
InChIInChI=1S/C12H15NO2/c1-15-12(14)6-10-8-13-7-9-4-2-3-5-11(9)10/h2-5,10,13H,6-8H2,1H3
InChIKeySUEMITZJWUCAFY-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.44
Rot. Bonds2

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

methyl 2-(1,2,3,4-tetrahydroisoquinolin-4-yl)acetate (PubChem CID 91844783) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl 2-(1,2,3,4-tetrahydroisoquinolin-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1,2,3,4-tetrahydroisoquinolin-4-yl)acetate
PubChem CID91844783
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namemethyl 2-(1,2,3,4-tetrahydroisoquinolin-4-yl)acetate
SMILESCOC(=O)CC1CNCc2ccccc21
InChIInChI=1S/C12H15NO2/c1-15-12(14)6-10-8-13-7-9-4-2-3-5-11(9)10/h2-5,10,13H,6-8H2,1H3
InChIKeySUEMITZJWUCAFY-UHFFFAOYSA-N
XLogP1.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(1R)-2,3-dihydro-1H-isoindol-1-yl]acetate
CID 86336587
methyl 2-[propan-2-yl(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)amino]acetate
CID 65262240
4-(methylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 115104290
2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-4-ylmethyl)propan-1-amine
CID 65262511
N,N-dimethyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanamine
CID 64989430
2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-4-ylmethyl)propan-2-amine
CID 65262461
4-(3-methoxy-2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline
CID 104505044
3-(1,2,3,4-tetrahydroisoquinolin-4-yl)propan-1-ol
CID 115105105
methyl 2-(7-bromo-2,3-dihydro-1H-indol-3-yl)acetate
CID 115050329
N-(1,2,3,4-tetrahydroisoquinolin-4-ylmethyl)cyclopropanamine
CID 65262510
methyl 2-[(1S,3R)-3-methoxy-2,3-dihydro-1H-inden-1-yl]acetate
CID 15863455
4-(phenoxymethyl)-1,2,3,4-tetrahydroisoquinoline
CID 115104294

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,2,3,4-tetrahydroisoquinolin-4-yl)acetate?
The IUPAC name of methyl 2-(1,2,3,4-tetrahydroisoquinolin-4-yl)acetate (CID 91844783) is methyl 2-(1,2,3,4-tetrahydroisoquinolin-4-yl)acetate.
What is the SMILES notation for methyl 2-(1,2,3,4-tetrahydroisoquinolin-4-yl)acetate?
The canonical SMILES for methyl 2-(1,2,3,4-tetrahydroisoquinolin-4-yl)acetate is COC(=O)CC1CNCc2ccccc21.
What is the InChIKey of methyl 2-(1,2,3,4-tetrahydroisoquinolin-4-yl)acetate?
The InChIKey is SUEMITZJWUCAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-15-12(14)6-10-8-13-7-9-4-2-3-5-11(9)10/h2-5,10,13H,6-8H2,1H3.
What are the key properties of methyl 2-(1,2,3,4-tetrahydroisoquinolin-4-yl)acetate?
methyl 2-(1,2,3,4-tetrahydroisoquinolin-4-yl)acetate has a molecular weight of 205.26 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,2,3,4-tetrahydroisoquinolin-4-yl)acetate is sourced from PubChem (CID 91844783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).