1-[4-(1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]ethanone

C17H17NO — CID 57224737

IUPAC1-[4-(1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(C2NCCc3ccccc32)cc1
InChIInChI=1S/C17H17NO/c1-12(19)13-6-8-15(9-7-13)17-16-5-3-2-4-14(16)10-11-18-17/h2-9,17-18H,10-11H2,1H3
InChIKeyDXYYUIUSISOVTE-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.12
Rot. Bonds2

About 1-[4-(1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]ethanone

1-[4-(1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]ethanone (PubChem CID 57224737) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[4-(1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]ethanone
PubChem CID57224737
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name1-[4-(1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(C2NCCc3ccccc32)cc1
InChIInChI=1S/C17H17NO/c1-12(19)13-6-8-15(9-7-13)17-16-5-3-2-4-14(16)10-11-18-17/h2-9,17-18H,10-11H2,1H3
InChIKeyDXYYUIUSISOVTE-UHFFFAOYSA-N
XLogP3.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]ethanone (CID 57224737) is 1-[4-(1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]ethanone is CC(=O)c1ccc(C2NCCc3ccccc32)cc1.
What is the InChIKey of 1-[4-(1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]ethanone?
The InChIKey is DXYYUIUSISOVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c1-12(19)13-6-8-15(9-7-13)17-16-5-3-2-4-14(16)10-11-18-17/h2-9,17-18H,10-11H2,1H3.
What are the key properties of 1-[4-(1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]ethanone?
1-[4-(1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]ethanone has a molecular weight of 251.33 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]ethanone is sourced from PubChem (CID 57224737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).