3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline

C18H19NO — CID 846389

IUPAC3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline
SMILESCC1(C)Cc2ccccc2C(COc2ccccc2)=N1
InChIInChI=1S/C18H19NO/c1-18(2)12-14-8-6-7-11-16(14)17(19-18)13-20-15-9-4-3-5-10-15/h3-11H,12-13H2,1-2H3
InChIKeyPZHWFVVHQPHTFC-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.89
Rot. Bonds3

About 3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline

3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline (PubChem CID 846389) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline.

Molecular Properties

Compound Name3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline
PubChem CID846389
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline
SMILESCC1(C)Cc2ccccc2C(COc2ccccc2)=N1
InChIInChI=1S/C18H19NO/c1-18(2)12-14-8-6-7-11-16(14)17(19-18)13-20-15-9-4-3-5-10-15/h3-11H,12-13H2,1-2H3
InChIKeyPZHWFVVHQPHTFC-UHFFFAOYSA-N
XLogP3.89
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline 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 3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline?
The IUPAC name of 3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline (CID 846389) is 3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline.
What is the SMILES notation for 3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline?
The canonical SMILES for 3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline is CC1(C)Cc2ccccc2C(COc2ccccc2)=N1.
What is the InChIKey of 3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline?
The InChIKey is PZHWFVVHQPHTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-18(2)12-14-8-6-7-11-16(14)17(19-18)13-20-15-9-4-3-5-10-15/h3-11H,12-13H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline?
3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline has a molecular weight of 265.36 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline is sourced from PubChem (CID 846389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).