2-[6,7-dimethoxy-2-(4-methylpentyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanol

C19H31NO3 — CID 90750982

IUPAC2-[6,7-dimethoxy-2-(4-methylpentyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanol
SMILESCOc1cc2c(cc1OC)C(CCO)N(CCCC(C)C)CC2
InChIInChI=1S/C19H31NO3/c1-14(2)6-5-9-20-10-7-15-12-18(22-3)19(23-4)13-16(15)17(20)8-11-21/h12-14,17,21H,5-11H2,1-4H3
InChIKeyNNZWZDDSOQKYQT-UHFFFAOYSA-N
MW321.46 g/mol
LogP3.42
Rot. Bonds8

About 2-[6,7-dimethoxy-2-(4-methylpentyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanol

2-[6,7-dimethoxy-2-(4-methylpentyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanol (PubChem CID 90750982) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is 2-[6,7-dimethoxy-2-(4-methylpentyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanol.

Molecular Properties

Compound Name2-[6,7-dimethoxy-2-(4-methylpentyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanol
PubChem CID90750982
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name2-[6,7-dimethoxy-2-(4-methylpentyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanol
SMILESCOc1cc2c(cc1OC)C(CCO)N(CCCC(C)C)CC2
InChIInChI=1S/C19H31NO3/c1-14(2)6-5-9-20-10-7-15-12-18(22-3)19(23-4)13-16(15)17(20)8-11-21/h12-14,17,21H,5-11H2,1-4H3
InChIKeyNNZWZDDSOQKYQT-UHFFFAOYSA-N
XLogP3.42
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R)-6,7-dimethoxy-2-(4-methylpentyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanol
CID 143088522
3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol
CID 126591841
2-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanol
CID 26338876
(1S)-6-methoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-ol
CID 6992052
2-[6,7-dimethoxy-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetaldehyde
CID 75153778
2-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3390089
3-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol
CID 123548294
tert-butyl 1-(3-hydroxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 54768332
2-butylsulfonyl-6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline
CID 110357551
1,1,2,3,11b-pentadeuterio-9,10-dimethoxy-3-(2-methylpropyl)-6,7-dihydro-4H-benzo[a]quinolizin-2-ol
CID 58030445
(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 161184875
methyl 2-[(1S)-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 94897706

Frequently Asked Questions

What is the IUPAC name of 2-[6,7-dimethoxy-2-(4-methylpentyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanol?
The IUPAC name of 2-[6,7-dimethoxy-2-(4-methylpentyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanol (CID 90750982) is 2-[6,7-dimethoxy-2-(4-methylpentyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanol.
What is the SMILES notation for 2-[6,7-dimethoxy-2-(4-methylpentyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanol?
The canonical SMILES for 2-[6,7-dimethoxy-2-(4-methylpentyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanol is COc1cc2c(cc1OC)C(CCO)N(CCCC(C)C)CC2.
What is the InChIKey of 2-[6,7-dimethoxy-2-(4-methylpentyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanol?
The InChIKey is NNZWZDDSOQKYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO3/c1-14(2)6-5-9-20-10-7-15-12-18(22-3)19(23-4)13-16(15)17(20)8-11-21/h12-14,17,21H,5-11H2,1-4H3.
What are the key properties of 2-[6,7-dimethoxy-2-(4-methylpentyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanol?
2-[6,7-dimethoxy-2-(4-methylpentyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanol has a molecular weight of 321.46 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-dimethoxy-2-(4-methylpentyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanol is sourced from PubChem (CID 90750982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).