1-(2-aminophenyl)-2-(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone

C19H19ClN2O — CID 69211340

IUPAC1-(2-aminophenyl)-2-(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
SMILESCC1(C)Cc2cc(Cl)ccc2C(=CC(=O)c2ccccc2N)N1
InChIInChI=1S/C19H19ClN2O/c1-19(2)11-12-9-13(20)7-8-14(12)17(22-19)10-18(23)15-5-3-4-6-16(15)21/h3-10,22H,11,21H2,1-2H3
InChIKeyGZURSNFXLWSAOZ-UHFFFAOYSA-N
MW326.83 g/mol
LogP4.07
Rot. Bonds2

About 1-(2-aminophenyl)-2-(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone

1-(2-aminophenyl)-2-(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone (PubChem CID 69211340) has the molecular formula C19H19ClN2O and a molecular weight of 326.83 g/mol. Its IUPAC name is 1-(2-aminophenyl)-2-(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone.

Molecular Properties

Compound Name1-(2-aminophenyl)-2-(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
PubChem CID69211340
Molecular FormulaC19H19ClN2O
Molecular Weight326.83 g/mol
Exact Mass326.12
IUPAC Name1-(2-aminophenyl)-2-(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
SMILESCC1(C)Cc2cc(Cl)ccc2C(=CC(=O)c2ccccc2N)N1
InChIInChI=1S/C19H19ClN2O/c1-19(2)11-12-9-13(20)7-8-14(12)17(22-19)10-18(23)15-5-3-4-6-16(15)21/h3-10,22H,11,21H2,1-2H3
InChIKeyGZURSNFXLWSAOZ-UHFFFAOYSA-N
XLogP4.07
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 54.07
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)-2-(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The IUPAC name of 1-(2-aminophenyl)-2-(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone (CID 69211340) is 1-(2-aminophenyl)-2-(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone.
What is the SMILES notation for 1-(2-aminophenyl)-2-(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The canonical SMILES for 1-(2-aminophenyl)-2-(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone is CC1(C)Cc2cc(Cl)ccc2C(=CC(=O)c2ccccc2N)N1.
What is the InChIKey of 1-(2-aminophenyl)-2-(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The InChIKey is GZURSNFXLWSAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O/c1-19(2)11-12-9-13(20)7-8-14(12)17(22-19)10-18(23)15-5-3-4-6-16(15)21/h3-10,22H,11,21H2,1-2H3.
What are the key properties of 1-(2-aminophenyl)-2-(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
1-(2-aminophenyl)-2-(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone has a molecular weight of 326.83 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)-2-(6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone is sourced from PubChem (CID 69211340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).