1-[5-[(3,4-dimethoxy-2-methylphenyl)methylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-2-ol

C23H32N2O3 — CID 167988189

IUPAC1-[5-[(3,4-dimethoxy-2-methylphenyl)methylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-2-ol
SMILESCOc1ccc(CNc2cccc3c2CCN(CC(C)(C)O)C3)c(C)c1OC
InChIInChI=1S/C23H32N2O3/c1-16-17(9-10-21(27-4)22(16)28-5)13-24-20-8-6-7-18-14-25(12-11-19(18)20)15-23(2,3)26/h6-10,24,26H,11-15H2,1-5H3
InChIKeyDSHDHYTVXIVWGJ-UHFFFAOYSA-N
MW384.52 g/mol
LogP3.75
Rot. Bonds7

About 1-[5-[(3,4-dimethoxy-2-methylphenyl)methylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-2-ol

1-[5-[(3,4-dimethoxy-2-methylphenyl)methylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-2-ol (PubChem CID 167988189) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-[5-[(3,4-dimethoxy-2-methylphenyl)methylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[5-[(3,4-dimethoxy-2-methylphenyl)methylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-2-ol
PubChem CID167988189
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name1-[5-[(3,4-dimethoxy-2-methylphenyl)methylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-2-ol
SMILESCOc1ccc(CNc2cccc3c2CCN(CC(C)(C)O)C3)c(C)c1OC
InChIInChI=1S/C23H32N2O3/c1-16-17(9-10-21(27-4)22(16)28-5)13-24-20-8-6-7-18-14-25(12-11-19(18)20)15-23(2,3)26/h6-10,24,26H,11-15H2,1-5H3
InChIKeyDSHDHYTVXIVWGJ-UHFFFAOYSA-N
XLogP3.75
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3,4-dimethoxy-2-methylphenyl)methylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[5-[(3,4-dimethoxy-2-methylphenyl)methylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-2-ol (CID 167988189) is 1-[5-[(3,4-dimethoxy-2-methylphenyl)methylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[5-[(3,4-dimethoxy-2-methylphenyl)methylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[5-[(3,4-dimethoxy-2-methylphenyl)methylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-2-ol is COc1ccc(CNc2cccc3c2CCN(CC(C)(C)O)C3)c(C)c1OC.
What is the InChIKey of 1-[5-[(3,4-dimethoxy-2-methylphenyl)methylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-2-ol?
The InChIKey is DSHDHYTVXIVWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-16-17(9-10-21(27-4)22(16)28-5)13-24-20-8-6-7-18-14-25(12-11-19(18)20)15-23(2,3)26/h6-10,24,26H,11-15H2,1-5H3.
What are the key properties of 1-[5-[(3,4-dimethoxy-2-methylphenyl)methylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-2-ol?
1-[5-[(3,4-dimethoxy-2-methylphenyl)methylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-2-ol has a molecular weight of 384.52 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3,4-dimethoxy-2-methylphenyl)methylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 167988189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).