4,5-dimethoxy-2-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline

C19H24N2O3 — CID 10245950

IUPAC4,5-dimethoxy-2-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline
SMILESCOc1ccc2c(c1)CCN(Cc1cc(OC)c(OC)cc1N)C2
InChIInChI=1S/C19H24N2O3/c1-22-16-5-4-14-11-21(7-6-13(14)8-16)12-15-9-18(23-2)19(24-3)10-17(15)20/h4-5,8-10H,6-7,11-12,20H2,1-3H3
InChIKeyAMJSEWAJUQQLMD-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.85
Rot. Bonds5

About 4,5-dimethoxy-2-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline

4,5-dimethoxy-2-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline (PubChem CID 10245950) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline.

Molecular Properties

Compound Name4,5-dimethoxy-2-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline
PubChem CID10245950
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name4,5-dimethoxy-2-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline
SMILESCOc1ccc2c(c1)CCN(Cc1cc(OC)c(OC)cc1N)C2
InChIInChI=1S/C19H24N2O3/c1-22-16-5-4-14-11-21(7-6-13(14)8-16)12-15-9-18(23-2)19(24-3)10-17(15)20/h4-5,8-10H,6-7,11-12,20H2,1-3H3
InChIKeyAMJSEWAJUQQLMD-UHFFFAOYSA-N
XLogP2.85
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline?
The IUPAC name of 4,5-dimethoxy-2-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline (CID 10245950) is 4,5-dimethoxy-2-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline.
What is the SMILES notation for 4,5-dimethoxy-2-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline?
The canonical SMILES for 4,5-dimethoxy-2-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline is COc1ccc2c(c1)CCN(Cc1cc(OC)c(OC)cc1N)C2.
What is the InChIKey of 4,5-dimethoxy-2-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline?
The InChIKey is AMJSEWAJUQQLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-22-16-5-4-14-11-21(7-6-13(14)8-16)12-15-9-18(23-2)19(24-3)10-17(15)20/h4-5,8-10H,6-7,11-12,20H2,1-3H3.
What are the key properties of 4,5-dimethoxy-2-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline?
4,5-dimethoxy-2-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline has a molecular weight of 328.41 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline is sourced from PubChem (CID 10245950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).