2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline

C25H28N2O3 — CID 42598964

IUPAC2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline
SMILESCOc1cc2c(cc1OC)C(c1ccccc1N)N(CCOc1ccccc1)CC2
InChIInChI=1S/C25H28N2O3/c1-28-23-16-18-12-13-27(14-15-30-19-8-4-3-5-9-19)25(21(18)17-24(23)29-2)20-10-6-7-11-22(20)26/h3-11,16-17,25H,12-15,26H2,1-2H3
InChIKeyFSNXVFYUQDMAOC-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.31
Rot. Bonds7

About 2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline

2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline (PubChem CID 42598964) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline.

Molecular Properties

Compound Name2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline
PubChem CID42598964
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline
SMILESCOc1cc2c(cc1OC)C(c1ccccc1N)N(CCOc1ccccc1)CC2
InChIInChI=1S/C25H28N2O3/c1-28-23-16-18-12-13-27(14-15-30-19-8-4-3-5-9-19)25(21(18)17-24(23)29-2)20-10-6-7-11-22(20)26/h3-11,16-17,25H,12-15,26H2,1-2H3
InChIKeyFSNXVFYUQDMAOC-UHFFFAOYSA-N
XLogP4.31
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.31
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 2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline?
The IUPAC name of 2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline (CID 42598964) is 2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline.
What is the SMILES notation for 2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline?
The canonical SMILES for 2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline is COc1cc2c(cc1OC)C(c1ccccc1N)N(CCOc1ccccc1)CC2.
What is the InChIKey of 2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline?
The InChIKey is FSNXVFYUQDMAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-28-23-16-18-12-13-27(14-15-30-19-8-4-3-5-9-19)25(21(18)17-24(23)29-2)20-10-6-7-11-22(20)26/h3-11,16-17,25H,12-15,26H2,1-2H3.
What are the key properties of 2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline?
2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline has a molecular weight of 404.51 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-dimethoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline is sourced from PubChem (CID 42598964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).