3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-1-amine

C18H20N2 — CID 139097110

IUPAC3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-1-amine
SMILESCc1ccc(NC2=NC(C)(C)Cc3ccccc32)cc1
InChIInChI=1S/C18H20N2/c1-13-8-10-15(11-9-13)19-17-16-7-5-4-6-14(16)12-18(2,3)20-17/h4-11H,12H2,1-3H3,(H,19,20)
InChIKeyGMCXLNPQZUOLMF-UHFFFAOYSA-N
MW264.37 g/mol
LogP4.19
Rot. Bonds1

About 3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-1-amine

3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-1-amine (PubChem CID 139097110) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-1-amine
PubChem CID139097110
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-1-amine
SMILESCc1ccc(NC2=NC(C)(C)Cc3ccccc32)cc1
InChIInChI=1S/C18H20N2/c1-13-8-10-15(11-9-13)19-17-16-7-5-4-6-14(16)12-18(2,3)20-17/h4-11H,12H2,1-3H3,(H,19,20)
InChIKeyGMCXLNPQZUOLMF-UHFFFAOYSA-N
XLogP4.19
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-1-amine?
The IUPAC name of 3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-1-amine (CID 139097110) is 3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-1-amine.
What is the SMILES notation for 3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-1-amine?
The canonical SMILES for 3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-1-amine is Cc1ccc(NC2=NC(C)(C)Cc3ccccc32)cc1.
What is the InChIKey of 3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-1-amine?
The InChIKey is GMCXLNPQZUOLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2/c1-13-8-10-15(11-9-13)19-17-16-7-5-4-6-14(16)12-18(2,3)20-17/h4-11H,12H2,1-3H3,(H,19,20).
What are the key properties of 3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-1-amine?
3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-1-amine has a molecular weight of 264.37 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-1-amine is sourced from PubChem (CID 139097110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).