6-(dimethoxymethyl)-3,4-dihydroisoquinoline;hydrochloride

C12H16ClNO2 — CID 173178055

IUPAC6-(dimethoxymethyl)-3,4-dihydroisoquinoline;hydrochloride
SMILESCOC(OC)c1ccc2c(c1)CCN=C2.Cl
InChIInChI=1S/C12H15NO2.ClH/c1-14-12(15-2)10-3-4-11-8-13-6-5-9(11)7-10;/h3-4,7-8,12H,5-6H2,1-2H3;1H
InChIKeyBXYBXJHPTGLPBE-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.37
Rot. Bonds3

About 6-(dimethoxymethyl)-3,4-dihydroisoquinoline;hydrochloride

6-(dimethoxymethyl)-3,4-dihydroisoquinoline;hydrochloride (PubChem CID 173178055) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 6-(dimethoxymethyl)-3,4-dihydroisoquinoline;hydrochloride.

Molecular Properties

Compound Name6-(dimethoxymethyl)-3,4-dihydroisoquinoline;hydrochloride
PubChem CID173178055
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name6-(dimethoxymethyl)-3,4-dihydroisoquinoline;hydrochloride
SMILESCOC(OC)c1ccc2c(c1)CCN=C2.Cl
InChIInChI=1S/C12H15NO2.ClH/c1-14-12(15-2)10-3-4-11-8-13-6-5-9(11)7-10;/h3-4,7-8,12H,5-6H2,1-2H3;1H
InChIKeyBXYBXJHPTGLPBE-UHFFFAOYSA-N
XLogP2.37
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethoxymethyl)-3,4-dihydroisoquinoline;hydrochloride?
The IUPAC name of 6-(dimethoxymethyl)-3,4-dihydroisoquinoline;hydrochloride (CID 173178055) is 6-(dimethoxymethyl)-3,4-dihydroisoquinoline;hydrochloride.
What is the SMILES notation for 6-(dimethoxymethyl)-3,4-dihydroisoquinoline;hydrochloride?
The canonical SMILES for 6-(dimethoxymethyl)-3,4-dihydroisoquinoline;hydrochloride is COC(OC)c1ccc2c(c1)CCN=C2.Cl.
What is the InChIKey of 6-(dimethoxymethyl)-3,4-dihydroisoquinoline;hydrochloride?
The InChIKey is BXYBXJHPTGLPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2.ClH/c1-14-12(15-2)10-3-4-11-8-13-6-5-9(11)7-10;/h3-4,7-8,12H,5-6H2,1-2H3;1H.
What are the key properties of 6-(dimethoxymethyl)-3,4-dihydroisoquinoline;hydrochloride?
6-(dimethoxymethyl)-3,4-dihydroisoquinoline;hydrochloride has a molecular weight of 241.72 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethoxymethyl)-3,4-dihydroisoquinoline;hydrochloride is sourced from PubChem (CID 173178055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).