1-butyl-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline

C21H25NO2 — CID 11782278

IUPAC1-butyl-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline
SMILESCCCCC1=NCCc2cc(OCc3ccccc3)c(OC)cc21
InChIInChI=1S/C21H25NO2/c1-3-4-10-19-18-14-20(23-2)21(13-17(18)11-12-22-19)24-15-16-8-6-5-7-9-16/h5-9,13-14H,3-4,10-12,15H2,1-2H3
InChIKeyBSZLEONERXMFPV-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.81
Rot. Bonds7

About 1-butyl-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline

1-butyl-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline (PubChem CID 11782278) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-butyl-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name1-butyl-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline
PubChem CID11782278
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name1-butyl-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline
SMILESCCCCC1=NCCc2cc(OCc3ccccc3)c(OC)cc21
InChIInChI=1S/C21H25NO2/c1-3-4-10-19-18-14-20(23-2)21(13-17(18)11-12-22-19)24-15-16-8-6-5-7-9-16/h5-9,13-14H,3-4,10-12,15H2,1-2H3
InChIKeyBSZLEONERXMFPV-UHFFFAOYSA-N
XLogP4.81
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline?
The IUPAC name of 1-butyl-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline (CID 11782278) is 1-butyl-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline.
What is the SMILES notation for 1-butyl-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline?
The canonical SMILES for 1-butyl-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline is CCCCC1=NCCc2cc(OCc3ccccc3)c(OC)cc21.
What is the InChIKey of 1-butyl-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline?
The InChIKey is BSZLEONERXMFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-3-4-10-19-18-14-20(23-2)21(13-17(18)11-12-22-19)24-15-16-8-6-5-7-9-16/h5-9,13-14H,3-4,10-12,15H2,1-2H3.
What are the key properties of 1-butyl-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline?
1-butyl-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline has a molecular weight of 323.44 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline is sourced from PubChem (CID 11782278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).