2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone

C19H20N2O — CID 69209323

IUPAC2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone
SMILESCC1(C)Cc2ccc(N)cc2C(=CC(=O)c2ccccc2)N1
InChIInChI=1S/C19H20N2O/c1-19(2)12-14-8-9-15(20)10-16(14)17(21-19)11-18(22)13-6-4-3-5-7-13/h3-11,21H,12,20H2,1-2H3
InChIKeyBKJRQOTUOSHUGE-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.42
Rot. Bonds2

About 2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone

2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone (PubChem CID 69209323) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone.

Molecular Properties

Compound Name2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone
PubChem CID69209323
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone
SMILESCC1(C)Cc2ccc(N)cc2C(=CC(=O)c2ccccc2)N1
InChIInChI=1S/C19H20N2O/c1-19(2)12-14-8-9-15(20)10-16(14)17(21-19)11-18(22)13-6-4-3-5-7-13/h3-11,21H,12,20H2,1-2H3
InChIKeyBKJRQOTUOSHUGE-UHFFFAOYSA-N
XLogP3.42
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
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 ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone?
The IUPAC name of 2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone (CID 69209323) is 2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone.
What is the SMILES notation for 2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone?
The canonical SMILES for 2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone is CC1(C)Cc2ccc(N)cc2C(=CC(=O)c2ccccc2)N1.
What is the InChIKey of 2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone?
The InChIKey is BKJRQOTUOSHUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O/c1-19(2)12-14-8-9-15(20)10-16(14)17(21-19)11-18(22)13-6-4-3-5-7-13/h3-11,21H,12,20H2,1-2H3.
What are the key properties of 2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone?
2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone has a molecular weight of 292.38 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone is sourced from PubChem (CID 69209323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).