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

C18H20ClNO — CID 24746907

IUPAC3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline;hydrochloride
SMILESCC1(C)Cc2ccccc2C(COc2ccccc2)=N1.Cl
InChIInChI=1S/C18H19NO.ClH/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;1H
InChIKeyKIJVRPOKXKPXES-UHFFFAOYSA-N
MW301.82 g/mol
LogP4.31
Rot. Bonds3

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

3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline;hydrochloride (PubChem CID 24746907) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is 3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline;hydrochloride
PubChem CID24746907
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC Name3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline;hydrochloride
SMILESCC1(C)Cc2ccccc2C(COc2ccccc2)=N1.Cl
InChIInChI=1S/C18H19NO.ClH/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;1H
InChIKeyKIJVRPOKXKPXES-UHFFFAOYSA-N
XLogP4.31
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline;hydrochloride 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;hydrochloride?
The IUPAC name of 3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline;hydrochloride (CID 24746907) is 3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline;hydrochloride.
What is the SMILES notation for 3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline;hydrochloride?
The canonical SMILES for 3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline;hydrochloride is CC1(C)Cc2ccccc2C(COc2ccccc2)=N1.Cl.
What is the InChIKey of 3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline;hydrochloride?
The InChIKey is KIJVRPOKXKPXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO.ClH/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;1H.
What are the key properties of 3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline;hydrochloride?
3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline;hydrochloride has a molecular weight of 301.82 g/mol, XLogP of 4.31, 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;hydrochloride is sourced from PubChem (CID 24746907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).