2-(6-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone

C19H20N2O — CID 91595280

IUPAC2-(6-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
SMILESCC1(C)Cc2cc(N)ccc2C(CC(=O)c2ccccc2)=N1
InChIInChI=1S/C19H20N2O/c1-19(2)12-14-10-15(20)8-9-16(14)17(21-19)11-18(22)13-6-4-3-5-7-13/h3-10H,11-12,20H2,1-2H3
InChIKeyUHYSNUPCQRZGEO-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.67
Rot. Bonds3

About 2-(6-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone

2-(6-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone (PubChem CID 91595280) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-(6-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(6-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
PubChem CID91595280
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name2-(6-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
SMILESCC1(C)Cc2cc(N)ccc2C(CC(=O)c2ccccc2)=N1
InChIInChI=1S/C19H20N2O/c1-19(2)12-14-10-15(20)8-9-16(14)17(21-19)11-18(22)13-6-4-3-5-7-13/h3-10H,11-12,20H2,1-2H3
InChIKeyUHYSNUPCQRZGEO-UHFFFAOYSA-N
XLogP3.67
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone?
The IUPAC name of 2-(6-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone (CID 91595280) is 2-(6-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(6-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(6-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone is CC1(C)Cc2cc(N)ccc2C(CC(=O)c2ccccc2)=N1.
What is the InChIKey of 2-(6-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone?
The InChIKey is UHYSNUPCQRZGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O/c1-19(2)12-14-10-15(20)8-9-16(14)17(21-19)11-18(22)13-6-4-3-5-7-13/h3-10H,11-12,20H2,1-2H3.
What are the key properties of 2-(6-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone?
2-(6-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone has a molecular weight of 292.38 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone is sourced from PubChem (CID 91595280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).