4-[3-(hydroxymethyl)-1-methyl-3,4-dihydroisoquinolin-5-yl]-2-methylbutan-2-ol

C16H23NO2 — CID 141419580

IUPAC4-[3-(hydroxymethyl)-1-methyl-3,4-dihydroisoquinolin-5-yl]-2-methylbutan-2-ol
SMILESCC1=NC(CO)Cc2c(CCC(C)(C)O)cccc21
InChIInChI=1S/C16H23NO2/c1-11-14-6-4-5-12(7-8-16(2,3)19)15(14)9-13(10-18)17-11/h4-6,13,18-19H,7-10H2,1-3H3
InChIKeyXFDRMPDTXJRRCR-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.12
Rot. Bonds4

About 4-[3-(hydroxymethyl)-1-methyl-3,4-dihydroisoquinolin-5-yl]-2-methylbutan-2-ol

4-[3-(hydroxymethyl)-1-methyl-3,4-dihydroisoquinolin-5-yl]-2-methylbutan-2-ol (PubChem CID 141419580) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)-1-methyl-3,4-dihydroisoquinolin-5-yl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)-1-methyl-3,4-dihydroisoquinolin-5-yl]-2-methylbutan-2-ol
PubChem CID141419580
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name4-[3-(hydroxymethyl)-1-methyl-3,4-dihydroisoquinolin-5-yl]-2-methylbutan-2-ol
SMILESCC1=NC(CO)Cc2c(CCC(C)(C)O)cccc21
InChIInChI=1S/C16H23NO2/c1-11-14-6-4-5-12(7-8-16(2,3)19)15(14)9-13(10-18)17-11/h4-6,13,18-19H,7-10H2,1-3H3
InChIKeyXFDRMPDTXJRRCR-UHFFFAOYSA-N
XLogP2.12
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Hydroxymethyl)-3,4-di-hydroisoquinoline
CID 18663695
5-(4-Ethyl-3-hexylphenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-ol
CID 134425817
4-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-1-methyl-3,4-dihydroisoquinolin-5-yl]-2-methylbutan-2-ol
CID 175724567
5-(2,5-Dimethylphenyl)-4,4-dimethyl-2,3-dihydropyrrol-2-ol
CID 132961415
1-(2,5-Dimethylphenyl)-2-azaspiro[4.5]dec-1-en-3-ol
CID 132961416
[(3S)-3,4-dihydroisoquinolin-3-yl]methanol
CID 10374731
2-(1-Phenyl-3,4-dihydroisoquinolin-3-yl)ethanol
CID 13069558
[1-(3,5-Dimethylphenyl)-6,7-dimethyl-3,4-dihydroisoquinolin-3-yl]methanol
CID 18685799
2-(3,4-Dihydroisoquinolin-1-yl)ethanol
CID 20200544
3-(2-Hydroxy)ethyl 1-phenyl 3,4-dihydro isoquinoline hydrochloride
CID 20500932
3-(2-Hydroxy)ethyl 7-methyl 1-phenyl 3,4-dihydro isoquinoline
CID 20500933
4-[4-[5-(2,4,5-trimethylphenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]cyclohexan-1-ol
CID 53643125

Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)-1-methyl-3,4-dihydroisoquinolin-5-yl]-2-methylbutan-2-ol?
The IUPAC name of 4-[3-(hydroxymethyl)-1-methyl-3,4-dihydroisoquinolin-5-yl]-2-methylbutan-2-ol (CID 141419580) is 4-[3-(hydroxymethyl)-1-methyl-3,4-dihydroisoquinolin-5-yl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[3-(hydroxymethyl)-1-methyl-3,4-dihydroisoquinolin-5-yl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[3-(hydroxymethyl)-1-methyl-3,4-dihydroisoquinolin-5-yl]-2-methylbutan-2-ol is CC1=NC(CO)Cc2c(CCC(C)(C)O)cccc21.
What is the InChIKey of 4-[3-(hydroxymethyl)-1-methyl-3,4-dihydroisoquinolin-5-yl]-2-methylbutan-2-ol?
The InChIKey is XFDRMPDTXJRRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11-14-6-4-5-12(7-8-16(2,3)19)15(14)9-13(10-18)17-11/h4-6,13,18-19H,7-10H2,1-3H3.
What are the key properties of 4-[3-(hydroxymethyl)-1-methyl-3,4-dihydroisoquinolin-5-yl]-2-methylbutan-2-ol?
4-[3-(hydroxymethyl)-1-methyl-3,4-dihydroisoquinolin-5-yl]-2-methylbutan-2-ol has a molecular weight of 261.37 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)-1-methyl-3,4-dihydroisoquinolin-5-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 141419580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).