2-[3-(1-aminoethyl)phenyl]-3,4-dihydroisoquinolin-1-one

C17H18N2O — CID 83083752

IUPAC2-[3-(1-aminoethyl)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCC(N)c1cccc(N2CCc3ccccc3C2=O)c1
InChIInChI=1S/C17H18N2O/c1-12(18)14-6-4-7-15(11-14)19-10-9-13-5-2-3-8-16(13)17(19)20/h2-8,11-12H,9-10,18H2,1H3
InChIKeySFLIQYWTQHEBIW-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.91
Rot. Bonds2

About 2-[3-(1-aminoethyl)phenyl]-3,4-dihydroisoquinolin-1-one

2-[3-(1-aminoethyl)phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 83083752) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[3-(1-aminoethyl)phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[3-(1-aminoethyl)phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID83083752
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name2-[3-(1-aminoethyl)phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCC(N)c1cccc(N2CCc3ccccc3C2=O)c1
InChIInChI=1S/C17H18N2O/c1-12(18)14-6-4-7-15(11-14)19-10-9-13-5-2-3-8-16(13)17(19)20/h2-8,11-12H,9-10,18H2,1H3
InChIKeySFLIQYWTQHEBIW-UHFFFAOYSA-N
XLogP2.91
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-aminoethyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[3-(1-aminoethyl)phenyl]-3,4-dihydroisoquinolin-1-one (CID 83083752) is 2-[3-(1-aminoethyl)phenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[3-(1-aminoethyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[3-(1-aminoethyl)phenyl]-3,4-dihydroisoquinolin-1-one is CC(N)c1cccc(N2CCc3ccccc3C2=O)c1.
What is the InChIKey of 2-[3-(1-aminoethyl)phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is SFLIQYWTQHEBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-12(18)14-6-4-7-15(11-14)19-10-9-13-5-2-3-8-16(13)17(19)20/h2-8,11-12H,9-10,18H2,1H3.
What are the key properties of 2-[3-(1-aminoethyl)phenyl]-3,4-dihydroisoquinolin-1-one?
2-[3-(1-aminoethyl)phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 266.34 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-aminoethyl)phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 83083752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).