3,3-dimethyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-4H-isoquinolin-1-amine;hydrochloride

C21H26ClN3O3 — CID 146050753

IUPAC3,3-dimethyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-4H-isoquinolin-1-amine;hydrochloride
SMILESCOc1cc(/C=N/NC2=NC(C)(C)Cc3ccccc32)cc(OC)c1OC.Cl
InChIInChI=1S/C21H25N3O3.ClH/c1-21(2)12-15-8-6-7-9-16(15)20(23-21)24-22-13-14-10-17(25-3)19(27-5)18(11-14)26-4;/h6-11,13H,12H2,1-5H3,(H,23,24);1H/b22-13+;
InChIKeyAAOYRDHFXGCIPP-PNAHYYPNSA-N
MW403.91 g/mol
LogP3.84
Rot. Bonds5

About 3,3-dimethyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-4H-isoquinolin-1-amine;hydrochloride

3,3-dimethyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-4H-isoquinolin-1-amine;hydrochloride (PubChem CID 146050753) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is 3,3-dimethyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-4H-isoquinolin-1-amine;hydrochloride.

Molecular Properties

Compound Name3,3-dimethyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-4H-isoquinolin-1-amine;hydrochloride
PubChem CID146050753
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name3,3-dimethyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-4H-isoquinolin-1-amine;hydrochloride
SMILESCOc1cc(/C=N/NC2=NC(C)(C)Cc3ccccc32)cc(OC)c1OC.Cl
InChIInChI=1S/C21H25N3O3.ClH/c1-21(2)12-15-8-6-7-9-16(15)20(23-21)24-22-13-14-10-17(25-3)19(27-5)18(11-14)26-4;/h6-11,13H,12H2,1-5H3,(H,23,24);1H/b22-13+;
InChIKeyAAOYRDHFXGCIPP-PNAHYYPNSA-N
XLogP3.84
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-4H-isoquinolin-1-amine;hydrochloride?
The IUPAC name of 3,3-dimethyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-4H-isoquinolin-1-amine;hydrochloride (CID 146050753) is 3,3-dimethyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-4H-isoquinolin-1-amine;hydrochloride.
What is the SMILES notation for 3,3-dimethyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-4H-isoquinolin-1-amine;hydrochloride?
The canonical SMILES for 3,3-dimethyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-4H-isoquinolin-1-amine;hydrochloride is COc1cc(/C=N/NC2=NC(C)(C)Cc3ccccc32)cc(OC)c1OC.Cl.
What is the InChIKey of 3,3-dimethyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-4H-isoquinolin-1-amine;hydrochloride?
The InChIKey is AAOYRDHFXGCIPP-PNAHYYPNSA-N. The full InChI is InChI=1S/C21H25N3O3.ClH/c1-21(2)12-15-8-6-7-9-16(15)20(23-21)24-22-13-14-10-17(25-3)19(27-5)18(11-14)26-4;/h6-11,13H,12H2,1-5H3,(H,23,24);1H/b22-13+;.
What are the key properties of 3,3-dimethyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-4H-isoquinolin-1-amine;hydrochloride?
3,3-dimethyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-4H-isoquinolin-1-amine;hydrochloride has a molecular weight of 403.91 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-4H-isoquinolin-1-amine;hydrochloride is sourced from PubChem (CID 146050753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).