1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenoxy)propan-2-ol

C20H25NO2 — CID 167550979

IUPAC1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OCC(O)CN2CCc3ccccc3C2C)cc1
InChIInChI=1S/C20H25NO2/c1-15-7-9-19(10-8-15)23-14-18(22)13-21-12-11-17-5-3-4-6-20(17)16(21)2/h3-10,16,18,22H,11-14H2,1-2H3
InChIKeyCJYIMSKSEAAWPS-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.35
Rot. Bonds5

About 1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenoxy)propan-2-ol

1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenoxy)propan-2-ol (PubChem CID 167550979) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenoxy)propan-2-ol
PubChem CID167550979
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OCC(O)CN2CCc3ccccc3C2C)cc1
InChIInChI=1S/C20H25NO2/c1-15-7-9-19(10-8-15)23-14-18(22)13-21-12-11-17-5-3-4-6-20(17)16(21)2/h3-10,16,18,22H,11-14H2,1-2H3
InChIKeyCJYIMSKSEAAWPS-UHFFFAOYSA-N
XLogP3.35
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenoxy)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]benzonitrile
CID 86952146
(2S)-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166010560
(3S)-2-[2-hydroxy-3-(4-methylphenoxy)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 87040204
(2S)-1-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-2-ol
CID 95627839
[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanol
CID 139381518
(2R)-1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 8741482
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 18593236
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenoxy)propan-2-ol
CID 2381176
(2R)-1-[(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-2-ol
CID 99104966
1-(2-methylpyrrolidin-1-yl)-3-phenoxypropan-2-ol
CID 3125455
1-(4-methylphenoxy)-3-(3-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 167596871

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenoxy)propan-2-ol?
The IUPAC name of 1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenoxy)propan-2-ol (CID 167550979) is 1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenoxy)propan-2-ol is Cc1ccc(OCC(O)CN2CCc3ccccc3C2C)cc1.
What is the InChIKey of 1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenoxy)propan-2-ol?
The InChIKey is CJYIMSKSEAAWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-15-7-9-19(10-8-15)23-14-18(22)13-21-12-11-17-5-3-4-6-20(17)16(21)2/h3-10,16,18,22H,11-14H2,1-2H3.
What are the key properties of 1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenoxy)propan-2-ol?
1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenoxy)propan-2-ol has a molecular weight of 311.43 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenoxy)propan-2-ol is sourced from PubChem (CID 167550979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).