2-(8-amino-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenol

C17H20N2O — CID 22386861

IUPAC2-(8-amino-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenol
SMILESCCN1Cc2c(N)cccc2C(c2ccccc2O)C1
InChIInChI=1S/C17H20N2O/c1-2-19-10-14(13-6-3-4-9-17(13)20)12-7-5-8-16(18)15(12)11-19/h3-9,14,20H,2,10-11,18H2,1H3
InChIKeyONKKGPVTALFJQS-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.94
Rot. Bonds2

About 2-(8-amino-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenol

2-(8-amino-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenol (PubChem CID 22386861) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-(8-amino-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenol.

Molecular Properties

Compound Name2-(8-amino-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenol
PubChem CID22386861
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name2-(8-amino-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenol
SMILESCCN1Cc2c(N)cccc2C(c2ccccc2O)C1
InChIInChI=1S/C17H20N2O/c1-2-19-10-14(13-6-3-4-9-17(13)20)12-7-5-8-16(18)15(12)11-19/h3-9,14,20H,2,10-11,18H2,1H3
InChIKeyONKKGPVTALFJQS-UHFFFAOYSA-N
XLogP2.94
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.94
H-Bond Donors ≤ 52
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-(8-amino-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenol?
The IUPAC name of 2-(8-amino-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenol (CID 22386861) is 2-(8-amino-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenol.
What is the SMILES notation for 2-(8-amino-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenol?
The canonical SMILES for 2-(8-amino-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenol is CCN1Cc2c(N)cccc2C(c2ccccc2O)C1.
What is the InChIKey of 2-(8-amino-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenol?
The InChIKey is ONKKGPVTALFJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-2-19-10-14(13-6-3-4-9-17(13)20)12-7-5-8-16(18)15(12)11-19/h3-9,14,20H,2,10-11,18H2,1H3.
What are the key properties of 2-(8-amino-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenol?
2-(8-amino-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenol has a molecular weight of 268.36 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-amino-2-ethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenol is sourced from PubChem (CID 22386861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).