2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone

C21H24N2O — CID 69212549

IUPAC2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone
SMILESCNCc1ccc2c(c1)C(=CC(=O)c1ccccc1)NC(C)(C)C2
InChIInChI=1S/C21H24N2O/c1-21(2)13-17-10-9-15(14-22-3)11-18(17)19(23-21)12-20(24)16-7-5-4-6-8-16/h4-12,22-23H,13-14H2,1-3H3
InChIKeyPATJLPNLLAAEGR-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.55
Rot. Bonds4

About 2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone

2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone (PubChem CID 69212549) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone.

Molecular Properties

Compound Name2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone
PubChem CID69212549
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone
SMILESCNCc1ccc2c(c1)C(=CC(=O)c1ccccc1)NC(C)(C)C2
InChIInChI=1S/C21H24N2O/c1-21(2)13-17-10-9-15(14-22-3)11-18(17)19(23-21)12-20(24)16-7-5-4-6-8-16/h4-12,22-23H,13-14H2,1-3H3
InChIKeyPATJLPNLLAAEGR-UHFFFAOYSA-N
XLogP3.55
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone?
The IUPAC name of 2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone (CID 69212549) is 2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone.
What is the SMILES notation for 2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone?
The canonical SMILES for 2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone is CNCc1ccc2c(c1)C(=CC(=O)c1ccccc1)NC(C)(C)C2.
What is the InChIKey of 2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone?
The InChIKey is PATJLPNLLAAEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c1-21(2)13-17-10-9-15(14-22-3)11-18(17)19(23-21)12-20(24)16-7-5-4-6-8-16/h4-12,22-23H,13-14H2,1-3H3.
What are the key properties of 2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone?
2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone has a molecular weight of 320.44 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone is sourced from PubChem (CID 69212549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).