1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline;hydrochloride

C23H30ClNO2 — CID 68918424

IUPAC1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline;hydrochloride
SMILESCOc1cc2c(cc1OC)C(C(C)c1ccc(C(C)(C)C)cc1)=NCC2.Cl
InChIInChI=1S/C23H29NO2.ClH/c1-15(16-7-9-18(10-8-16)23(2,3)4)22-19-14-21(26-6)20(25-5)13-17(19)11-12-24-22;/h7-10,13-15H,11-12H2,1-6H3;1H
InChIKeyPNJABXKRGBWHAR-UHFFFAOYSA-N
MW387.95 g/mol
LogP5.57
Rot. Bonds4

About 1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline;hydrochloride

1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline;hydrochloride (PubChem CID 68918424) has the molecular formula C23H30ClNO2 and a molecular weight of 387.95 g/mol. Its IUPAC name is 1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline;hydrochloride.

Molecular Properties

Compound Name1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline;hydrochloride
PubChem CID68918424
Molecular FormulaC23H30ClNO2
Molecular Weight387.95 g/mol
Exact Mass387.20
IUPAC Name1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline;hydrochloride
SMILESCOc1cc2c(cc1OC)C(C(C)c1ccc(C(C)(C)C)cc1)=NCC2.Cl
InChIInChI=1S/C23H29NO2.ClH/c1-15(16-7-9-18(10-8-16)23(2,3)4)22-19-14-21(26-6)20(25-5)13-17(19)11-12-24-22;/h7-10,13-15H,11-12H2,1-6H3;1H
InChIKeyPNJABXKRGBWHAR-UHFFFAOYSA-N
XLogP5.57
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.95
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline;hydrochloride?
The IUPAC name of 1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline;hydrochloride (CID 68918424) is 1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline;hydrochloride.
What is the SMILES notation for 1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline;hydrochloride?
The canonical SMILES for 1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline;hydrochloride is COc1cc2c(cc1OC)C(C(C)c1ccc(C(C)(C)C)cc1)=NCC2.Cl.
What is the InChIKey of 1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline;hydrochloride?
The InChIKey is PNJABXKRGBWHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2.ClH/c1-15(16-7-9-18(10-8-16)23(2,3)4)22-19-14-21(26-6)20(25-5)13-17(19)11-12-24-22;/h7-10,13-15H,11-12H2,1-6H3;1H.
What are the key properties of 1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline;hydrochloride?
1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline;hydrochloride has a molecular weight of 387.95 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline;hydrochloride is sourced from PubChem (CID 68918424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).