3-[2-(1-phenylethylamino)ethyl]-2H-isoquinolin-1-one

C19H20N2O — CID 10288223

IUPAC3-[2-(1-phenylethylamino)ethyl]-2H-isoquinolin-1-one
SMILESCC(NCCc1cc2ccccc2c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C19H20N2O/c1-14(15-7-3-2-4-8-15)20-12-11-17-13-16-9-5-6-10-18(16)19(22)21-17/h2-10,13-14,20H,11-12H2,1H3,(H,21,22)
InChIKeyZBWNTNXOMAPBHG-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.42
Rot. Bonds5

About 3-[2-(1-phenylethylamino)ethyl]-2H-isoquinolin-1-one

3-[2-(1-phenylethylamino)ethyl]-2H-isoquinolin-1-one (PubChem CID 10288223) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[2-(1-phenylethylamino)ethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[2-(1-phenylethylamino)ethyl]-2H-isoquinolin-1-one
PubChem CID10288223
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name3-[2-(1-phenylethylamino)ethyl]-2H-isoquinolin-1-one
SMILESCC(NCCc1cc2ccccc2c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C19H20N2O/c1-14(15-7-3-2-4-8-15)20-12-11-17-13-16-9-5-6-10-18(16)19(22)21-17/h2-10,13-14,20H,11-12H2,1H3,(H,21,22)
InChIKeyZBWNTNXOMAPBHG-UHFFFAOYSA-N
XLogP3.42
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-phenylethylamino)ethyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-[2-(1-phenylethylamino)ethyl]-2H-isoquinolin-1-one (CID 10288223) is 3-[2-(1-phenylethylamino)ethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[2-(1-phenylethylamino)ethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[2-(1-phenylethylamino)ethyl]-2H-isoquinolin-1-one is CC(NCCc1cc2ccccc2c(=O)[nH]1)c1ccccc1.
What is the InChIKey of 3-[2-(1-phenylethylamino)ethyl]-2H-isoquinolin-1-one?
The InChIKey is ZBWNTNXOMAPBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O/c1-14(15-7-3-2-4-8-15)20-12-11-17-13-16-9-5-6-10-18(16)19(22)21-17/h2-10,13-14,20H,11-12H2,1H3,(H,21,22).
What are the key properties of 3-[2-(1-phenylethylamino)ethyl]-2H-isoquinolin-1-one?
3-[2-(1-phenylethylamino)ethyl]-2H-isoquinolin-1-one has a molecular weight of 292.38 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-phenylethylamino)ethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 10288223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).