2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)aniline

C17H18N2O2 — CID 2818653

IUPAC2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)aniline
SMILESCOc1cc2c(cc1OC)C(c1ccccc1N)=NCC2
InChIInChI=1S/C17H18N2O2/c1-20-15-9-11-7-8-19-17(13(11)10-16(15)21-2)12-5-3-4-6-14(12)18/h3-6,9-10H,7-8,18H2,1-2H3
InChIKeyITIDQYYXNGYNAM-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.68
Rot. Bonds3

About 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)aniline

2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)aniline (PubChem CID 2818653) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)aniline.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)aniline
PubChem CID2818653
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)aniline
SMILESCOc1cc2c(cc1OC)C(c1ccccc1N)=NCC2
InChIInChI=1S/C17H18N2O2/c1-20-15-9-11-7-8-19-17(13(11)10-16(15)21-2)12-5-3-4-6-14(12)18/h3-6,9-10H,7-8,18H2,1-2H3
InChIKeyITIDQYYXNGYNAM-UHFFFAOYSA-N
XLogP2.68
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-dihydroisoquinolin-1-yl)aniline?
The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)aniline (CID 2818653) is 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)aniline.
What is the SMILES notation for 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)aniline?
The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)aniline is COc1cc2c(cc1OC)C(c1ccccc1N)=NCC2.
What is the InChIKey of 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)aniline?
The InChIKey is ITIDQYYXNGYNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-20-15-9-11-7-8-19-17(13(11)10-16(15)21-2)12-5-3-4-6-14(12)18/h3-6,9-10H,7-8,18H2,1-2H3.
What are the key properties of 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)aniline?
2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)aniline has a molecular weight of 282.34 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)aniline is sourced from PubChem (CID 2818653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).