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

C31H32N2O2 — CID 42598727

IUPACN-(2-phenoxyethyl)-2-[2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline
SMILESc1ccc(OCCNc2ccccc2C2c3ccccc3CCN2CCOc2ccccc2)cc1
InChIInChI=1S/C31H32N2O2/c1-3-12-26(13-4-1)34-23-20-32-30-18-10-9-17-29(30)31-28-16-8-7-11-25(28)19-21-33(31)22-24-35-27-14-5-2-6-15-27/h1-18,31-32H,19-24H2
InChIKeyOWMAMEQPYBFVPK-UHFFFAOYSA-N
MW464.61 g/mol
LogP6.20
Rot. Bonds10

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

N-(2-phenoxyethyl)-2-[2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline (PubChem CID 42598727) has the molecular formula C31H32N2O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-(2-phenoxyethyl)-2-[2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline.

Molecular Properties

Compound NameN-(2-phenoxyethyl)-2-[2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline
PubChem CID42598727
Molecular FormulaC31H32N2O2
Molecular Weight464.61 g/mol
Exact Mass464.25
IUPAC NameN-(2-phenoxyethyl)-2-[2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline
SMILESc1ccc(OCCNc2ccccc2C2c3ccccc3CCN2CCOc2ccccc2)cc1
InChIInChI=1S/C31H32N2O2/c1-3-12-26(13-4-1)34-23-20-32-30-18-10-9-17-29(30)31-28-16-8-7-11-25(28)19-21-33(31)22-24-35-27-14-5-2-6-15-27/h1-18,31-32H,19-24H2
InChIKeyOWMAMEQPYBFVPK-UHFFFAOYSA-N
XLogP6.20
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenoxyethyl)-2-[2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline?
The IUPAC name of N-(2-phenoxyethyl)-2-[2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline (CID 42598727) is N-(2-phenoxyethyl)-2-[2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline.
What is the SMILES notation for N-(2-phenoxyethyl)-2-[2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline?
The canonical SMILES for N-(2-phenoxyethyl)-2-[2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline is c1ccc(OCCNc2ccccc2C2c3ccccc3CCN2CCOc2ccccc2)cc1.
What is the InChIKey of N-(2-phenoxyethyl)-2-[2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline?
The InChIKey is OWMAMEQPYBFVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O2/c1-3-12-26(13-4-1)34-23-20-32-30-18-10-9-17-29(30)31-28-16-8-7-11-25(28)19-21-33(31)22-24-35-27-14-5-2-6-15-27/h1-18,31-32H,19-24H2.
What are the key properties of N-(2-phenoxyethyl)-2-[2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline?
N-(2-phenoxyethyl)-2-[2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline has a molecular weight of 464.61 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenoxyethyl)-2-[2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline is sourced from PubChem (CID 42598727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).