2-(2-methoxy-1-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine

C18H22N2O — CID 103465020

IUPAC2-(2-methoxy-1-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCOCC(c1ccccc1)N1CCc2c(N)cccc2C1
InChIInChI=1S/C18H22N2O/c1-21-13-18(14-6-3-2-4-7-14)20-11-10-16-15(12-20)8-5-9-17(16)19/h2-9,18H,10-13,19H2,1H3
InChIKeyHNKQYIXCCWWJKY-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.01
Rot. Bonds4

About 2-(2-methoxy-1-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine

2-(2-methoxy-1-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 103465020) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-(2-methoxy-1-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound Name2-(2-methoxy-1-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID103465020
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name2-(2-methoxy-1-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCOCC(c1ccccc1)N1CCc2c(N)cccc2C1
InChIInChI=1S/C18H22N2O/c1-21-13-18(14-6-3-2-4-7-14)20-11-10-16-15(12-20)8-5-9-17(16)19/h2-9,18H,10-13,19H2,1H3
InChIKeyHNKQYIXCCWWJKY-UHFFFAOYSA-N
XLogP3.01
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-methoxy-1-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of 2-(2-methoxy-1-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine (CID 103465020) is 2-(2-methoxy-1-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for 2-(2-methoxy-1-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for 2-(2-methoxy-1-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine is COCC(c1ccccc1)N1CCc2c(N)cccc2C1.
What is the InChIKey of 2-(2-methoxy-1-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is HNKQYIXCCWWJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-21-13-18(14-6-3-2-4-7-14)20-11-10-16-15(12-20)8-5-9-17(16)19/h2-9,18H,10-13,19H2,1H3.
What are the key properties of 2-(2-methoxy-1-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine?
2-(2-methoxy-1-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 282.39 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-1-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 103465020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).