2-(2-methoxyphenyl)-3,4-dihydroisoquinolin-2-ium

C16H16NO+ — CID 13211587

IUPAC2-(2-methoxyphenyl)-3,4-dihydroisoquinolin-2-ium
SMILESCOc1ccccc1[N+]1=Cc2ccccc2CC1
InChIInChI=1S/C16H16NO/c1-18-16-9-5-4-8-15(16)17-11-10-13-6-2-3-7-14(13)12-17/h2-9,12H,10-11H2,1H3/q+1
InChIKeyWGLBYYJLCIOHPB-UHFFFAOYSA-N
MW238.31 g/mol
LogP3.01
Rot. Bonds2

About 2-(2-methoxyphenyl)-3,4-dihydroisoquinolin-2-ium

2-(2-methoxyphenyl)-3,4-dihydroisoquinolin-2-ium (PubChem CID 13211587) has the molecular formula C16H16NO+ and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-3,4-dihydroisoquinolin-2-ium
PubChem CID13211587
Molecular FormulaC16H16NO+
Molecular Weight238.31 g/mol
Exact Mass238.12
IUPAC Name2-(2-methoxyphenyl)-3,4-dihydroisoquinolin-2-ium
SMILESCOc1ccccc1[N+]1=Cc2ccccc2CC1
InChIInChI=1S/C16H16NO/c1-18-16-9-5-4-8-15(16)17-11-10-13-6-2-3-7-14(13)12-17/h2-9,12H,10-11H2,1H3/q+1
InChIKeyWGLBYYJLCIOHPB-UHFFFAOYSA-N
XLogP3.01
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-Methoxy-phenyl)-4-[3-(1,2,3,4-tetrahydro-naphthalen-1-yl)-propyl]-piperazine
CID 10067369
Piperazine, 1-(2-methoxyphenyl)-4-(2-phenylethyl)-
CID 3826471
1-(2-Methoxyphenyl)-4-(4-phenylbutyl)piperazine
CID 44276571
1-[3-(3,4-Dihydro-naphthalen-1-yl)-propyl]-4-(2-methoxy-phenyl)-piperazine
CID 10316605
N-(2-bromo-3-phenyl-2-propen-1-ylidene)-4-(2-methoxyphenyl)-1-piperazinamine
CID 5558381
1-[4-(4-Fluoro-phenyl)-butyl]-4-(2-methoxy-phenyl)-piperazine
CID 10593421
1-[(3E)-3-(3,4-dihydro-2H-naphthalen-1-ylidene)propyl]-4-(2-methoxyphenyl)piperazine
CID 10384067
N-(2-Methoxyphenyl)-1-(2-phenylethyl)piperidin-4-amine
CID 12741860
1-(2-Methoxyphenyl)-4-(3-phenylpropyl)piperazine
CID 3829509
(NE)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-phenylpropylidene]hydroxylamine
CID 10497308
1-(Biphenyl-2-ylmethyl)-4-(2-methoxyphenyl)piperazine
CID 71602583
1-(2'-Fluorobiphenyl-2-ylmethyl)-4-(2-methoxyphenyl)piperazine
CID 71602687

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 2-(2-methoxyphenyl)-3,4-dihydroisoquinolin-2-ium (CID 13211587) is 2-(2-methoxyphenyl)-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 2-(2-methoxyphenyl)-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 2-(2-methoxyphenyl)-3,4-dihydroisoquinolin-2-ium is COc1ccccc1[N+]1=Cc2ccccc2CC1.
What is the InChIKey of 2-(2-methoxyphenyl)-3,4-dihydroisoquinolin-2-ium?
The InChIKey is WGLBYYJLCIOHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16NO/c1-18-16-9-5-4-8-15(16)17-11-10-13-6-2-3-7-14(13)12-17/h2-9,12H,10-11H2,1H3/q+1.
What are the key properties of 2-(2-methoxyphenyl)-3,4-dihydroisoquinolin-2-ium?
2-(2-methoxyphenyl)-3,4-dihydroisoquinolin-2-ium has a molecular weight of 238.31 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 13211587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).