methyl acetate;2-methyl-3,4-dihydro-1H-isoquinoline

C13H19NO2 — CID 91290502

IUPACmethyl acetate;2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1CCc2ccccc2C1.COC(C)=O
InChIInChI=1S/C10H13N.C3H6O2/c1-11-7-6-9-4-2-3-5-10(9)8-11;1-3(4)5-2/h2-5H,6-8H2,1H3;1-2H3
InChIKeyJXEYKFXATHKQTP-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.85
Rot. Bonds

About methyl acetate;2-methyl-3,4-dihydro-1H-isoquinoline

methyl acetate;2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 91290502) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is methyl acetate;2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Namemethyl acetate;2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID91290502
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namemethyl acetate;2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1CCc2ccccc2C1.COC(C)=O
InChIInChI=1S/C10H13N.C3H6O2/c1-11-7-6-9-4-2-3-5-10(9)8-11;1-3(4)5-2/h2-5H,6-8H2,1H3;1-2H3
InChIKeyJXEYKFXATHKQTP-UHFFFAOYSA-N
XLogP1.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methanol;2-methyl-3,4-dihydro-1H-isoquinoline
CID 142001874
methane;2-methyl-3,4-dihydro-1H-isoquinoline
CID 161283116
hydrogen sulfate;hydron;2-methyl-3,4-dihydro-1H-isoquinoline
CID 173214818
methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 10955041
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487
6-methyl-5,7,8,14-tetrahydrobenzo[e][2]benzazecin-13-one
CID 168786379
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
CID 108944341
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 51886799
methyl 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetate
CID 63152884
4-methylbenzenesulfonic acid;2-methyl-3,4-dihydro-1H-isoquinoline
CID 86651819
7-deuterio-2-methyl-3,4-dihydro-1H-isoquinoline
CID 175786107

Frequently Asked Questions

What is the IUPAC name of methyl acetate;2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of methyl acetate;2-methyl-3,4-dihydro-1H-isoquinoline (CID 91290502) is methyl acetate;2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for methyl acetate;2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for methyl acetate;2-methyl-3,4-dihydro-1H-isoquinoline is CN1CCc2ccccc2C1.COC(C)=O.
What is the InChIKey of methyl acetate;2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is JXEYKFXATHKQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N.C3H6O2/c1-11-7-6-9-4-2-3-5-10(9)8-11;1-3(4)5-2/h2-5H,6-8H2,1H3;1-2H3.
What are the key properties of methyl acetate;2-methyl-3,4-dihydro-1H-isoquinoline?
methyl acetate;2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 221.30 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl acetate;2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 91290502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).