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

C24H26N2O2 — CID 42598962

IUPAC2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline
SMILESCOc1ccc2c(c1)C(c1ccccc1N)N(CCOc1ccccc1)CC2
InChIInChI=1S/C24H26N2O2/c1-27-20-12-11-18-13-14-26(15-16-28-19-7-3-2-4-8-19)24(22(18)17-20)21-9-5-6-10-23(21)25/h2-12,17,24H,13-16,25H2,1H3
InChIKeyZBZLSJOEHCUEAM-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.30
Rot. Bonds6

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

2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline (PubChem CID 42598962) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is 2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline.

Molecular Properties

Compound Name2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline
PubChem CID42598962
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Name2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline
SMILESCOc1ccc2c(c1)C(c1ccccc1N)N(CCOc1ccccc1)CC2
InChIInChI=1S/C24H26N2O2/c1-27-20-12-11-18-13-14-26(15-16-28-19-7-3-2-4-8-19)24(22(18)17-20)21-9-5-6-10-23(21)25/h2-12,17,24H,13-16,25H2,1H3
InChIKeyZBZLSJOEHCUEAM-UHFFFAOYSA-N
XLogP4.30
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.30
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-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline?
The IUPAC name of 2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline (CID 42598962) is 2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline.
What is the SMILES notation for 2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline?
The canonical SMILES for 2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline is COc1ccc2c(c1)C(c1ccccc1N)N(CCOc1ccccc1)CC2.
What is the InChIKey of 2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline?
The InChIKey is ZBZLSJOEHCUEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2/c1-27-20-12-11-18-13-14-26(15-16-28-19-7-3-2-4-8-19)24(22(18)17-20)21-9-5-6-10-23(21)25/h2-12,17,24H,13-16,25H2,1H3.
What are the key properties of 2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline?
2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline has a molecular weight of 374.48 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline is sourced from PubChem (CID 42598962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).