2-[2-(1-aminoethyl)phenyl]-4H-isoquinoline-1,3-dione

C17H16N2O2 — CID 43653734

IUPAC2-[2-(1-aminoethyl)phenyl]-4H-isoquinoline-1,3-dione
SMILESCC(N)c1ccccc1N1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C17H16N2O2/c1-11(18)13-7-4-5-9-15(13)19-16(20)10-12-6-2-3-8-14(12)17(19)21/h2-9,11H,10,18H2,1H3
InChIKeyBQPKAEOLEZSNRJ-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.44
Rot. Bonds2

About 2-[2-(1-aminoethyl)phenyl]-4H-isoquinoline-1,3-dione

2-[2-(1-aminoethyl)phenyl]-4H-isoquinoline-1,3-dione (PubChem CID 43653734) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[2-(1-aminoethyl)phenyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-(1-aminoethyl)phenyl]-4H-isoquinoline-1,3-dione
PubChem CID43653734
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name2-[2-(1-aminoethyl)phenyl]-4H-isoquinoline-1,3-dione
SMILESCC(N)c1ccccc1N1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C17H16N2O2/c1-11(18)13-7-4-5-9-15(13)19-16(20)10-12-6-2-3-8-14(12)17(19)21/h2-9,11H,10,18H2,1H3
InChIKeyBQPKAEOLEZSNRJ-UHFFFAOYSA-N
XLogP2.44
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-aminoethyl)phenyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-[2-(1-aminoethyl)phenyl]-4H-isoquinoline-1,3-dione (CID 43653734) is 2-[2-(1-aminoethyl)phenyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-(1-aminoethyl)phenyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-(1-aminoethyl)phenyl]-4H-isoquinoline-1,3-dione is CC(N)c1ccccc1N1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of 2-[2-(1-aminoethyl)phenyl]-4H-isoquinoline-1,3-dione?
The InChIKey is BQPKAEOLEZSNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-11(18)13-7-4-5-9-15(13)19-16(20)10-12-6-2-3-8-14(12)17(19)21/h2-9,11H,10,18H2,1H3.
What are the key properties of 2-[2-(1-aminoethyl)phenyl]-4H-isoquinoline-1,3-dione?
2-[2-(1-aminoethyl)phenyl]-4H-isoquinoline-1,3-dione has a molecular weight of 280.33 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-aminoethyl)phenyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 43653734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).