1-(3-butoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline

C23H31NO3 — CID 4008322

IUPAC1-(3-butoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCCCCOc1cccc(C2NCCc3cc(OCC)c(OCC)cc32)c1
InChIInChI=1S/C23H31NO3/c1-4-7-13-27-19-10-8-9-18(14-19)23-20-16-22(26-6-3)21(25-5-2)15-17(20)11-12-24-23/h8-10,14-16,23-24H,4-7,11-13H2,1-3H3
InChIKeyODOZVPBWZKTTDK-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.90
Rot. Bonds9

About 1-(3-butoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline

1-(3-butoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 4008322) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-(3-butoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-(3-butoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID4008322
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name1-(3-butoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCCCCOc1cccc(C2NCCc3cc(OCC)c(OCC)cc32)c1
InChIInChI=1S/C23H31NO3/c1-4-7-13-27-19-10-8-9-18(14-19)23-20-16-22(26-6-3)21(25-5-2)15-17(20)11-12-24-23/h8-10,14-16,23-24H,4-7,11-13H2,1-3H3
InChIKeyODOZVPBWZKTTDK-UHFFFAOYSA-N
XLogP4.90
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-butoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 3640554
6,7-diethoxy-1-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 90485398
(1R)-6,7-diethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 672733
(1R)-6,7-diethoxy-1-(4-ethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 672677
3-[[1-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]-N,N-dimethylpropan-1-amine
CID 4001173
2-[3-(6-ethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenoxy]-N,N-diethylethanamine
CID 5132906
(1R)-6-ethoxy-1-(3-iodophenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 1044558
6-methoxy-1-[3-(2-phenylethoxy)phenyl]-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4257573
(1S)-1-(3,4-dimethylphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 672749
6-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 4318685
1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3351200
(1S)-1-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 729177

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-(3-butoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline (CID 4008322) is 1-(3-butoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-(3-butoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-(3-butoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline is CCCCOc1cccc(C2NCCc3cc(OCC)c(OCC)cc32)c1.
What is the InChIKey of 1-(3-butoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is ODOZVPBWZKTTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-4-7-13-27-19-10-8-9-18(14-19)23-20-16-22(26-6-3)21(25-5-2)15-17(20)11-12-24-23/h8-10,14-16,23-24H,4-7,11-13H2,1-3H3.
What are the key properties of 1-(3-butoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline?
1-(3-butoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 369.51 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 4008322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).