2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethoxyaniline

C20H26N2O4 — CID 10089786

IUPAC2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethoxyaniline
SMILESCOc1cc(N)c(CN2CCc3cc(OC)c(OC)cc3C2)cc1OC
InChIInChI=1S/C20H26N2O4/c1-23-17-7-13-5-6-22(11-14(13)8-18(17)24-2)12-15-9-19(25-3)20(26-4)10-16(15)21/h7-10H,5-6,11-12,21H2,1-4H3
InChIKeyWEVXZXIXMFNJQF-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.86
Rot. Bonds6

About 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethoxyaniline

2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethoxyaniline (PubChem CID 10089786) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethoxyaniline.

Molecular Properties

Compound Name2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethoxyaniline
PubChem CID10089786
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethoxyaniline
SMILESCOc1cc(N)c(CN2CCc3cc(OC)c(OC)cc3C2)cc1OC
InChIInChI=1S/C20H26N2O4/c1-23-17-7-13-5-6-22(11-14(13)8-18(17)24-2)12-15-9-19(25-3)20(26-4)10-16(15)21/h7-10H,5-6,11-12,21H2,1-4H3
InChIKeyWEVXZXIXMFNJQF-UHFFFAOYSA-N
XLogP2.86
TPSA66.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethoxyaniline?
The IUPAC name of 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethoxyaniline (CID 10089786) is 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethoxyaniline.
What is the SMILES notation for 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethoxyaniline?
The canonical SMILES for 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethoxyaniline is COc1cc(N)c(CN2CCc3cc(OC)c(OC)cc3C2)cc1OC.
What is the InChIKey of 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethoxyaniline?
The InChIKey is WEVXZXIXMFNJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-23-17-7-13-5-6-22(11-14(13)8-18(17)24-2)12-15-9-19(25-3)20(26-4)10-16(15)21/h7-10H,5-6,11-12,21H2,1-4H3.
What are the key properties of 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethoxyaniline?
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethoxyaniline has a molecular weight of 358.44 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5-dimethoxyaniline is sourced from PubChem (CID 10089786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).