1-(3-butoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-ol

C19H23NO2 — CID 3640554

IUPAC1-(3-butoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-ol
SMILESCCCCOc1cccc(C2NCCc3cc(O)ccc32)c1
InChIInChI=1S/C19H23NO2/c1-2-3-11-22-17-6-4-5-15(13-17)19-18-8-7-16(21)12-14(18)9-10-20-19/h4-8,12-13,19-21H,2-3,9-11H2,1H3
InChIKeyQXHULMQXYHYGIW-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.81
Rot. Bonds5

About 1-(3-butoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-ol

1-(3-butoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-ol (PubChem CID 3640554) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-(3-butoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-ol.

Molecular Properties

Compound Name1-(3-butoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-ol
PubChem CID3640554
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name1-(3-butoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-ol
SMILESCCCCOc1cccc(C2NCCc3cc(O)ccc32)c1
InChIInChI=1S/C19H23NO2/c1-2-3-11-22-17-6-4-5-15(13-17)19-18-8-7-16(21)12-14(18)9-10-20-19/h4-8,12-13,19-21H,2-3,9-11H2,1H3
InChIKeyQXHULMQXYHYGIW-UHFFFAOYSA-N
XLogP3.81
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-butoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4008322
2-[3-(6-ethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenoxy]-N,N-diethylethanamine
CID 5132906
1-[3-[(4-chlorophenyl)methoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 5023309
N,N-diethyl-2-[[1-[3-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethanamine
CID 5022953
1-[3-[(4-chlorophenyl)methoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 5172171
(2S)-2-(3-butoxyphenyl)aziridine
CID 55262562
(1R)-1-pyridin-3-yl-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 93031696
1-(3-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3522314
1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 4669937
N,N-diethyl-2-[3-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)phenoxy]ethanamine
CID 4274536
ethane;1-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 145379970
3-[[1-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
CID 4001173

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-ol?
The IUPAC name of 1-(3-butoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-ol (CID 3640554) is 1-(3-butoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-ol.
What is the SMILES notation for 1-(3-butoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-ol?
The canonical SMILES for 1-(3-butoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-ol is CCCCOc1cccc(C2NCCc3cc(O)ccc32)c1.
What is the InChIKey of 1-(3-butoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-ol?
The InChIKey is QXHULMQXYHYGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-2-3-11-22-17-6-4-5-15(13-17)19-18-8-7-16(21)12-14(18)9-10-20-19/h4-8,12-13,19-21H,2-3,9-11H2,1H3.
What are the key properties of 1-(3-butoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-ol?
1-(3-butoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-ol has a molecular weight of 297.40 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-ol is sourced from PubChem (CID 3640554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).