1-benzyl-7-octoxy-1,2,3,4-tetrahydroisoquinoline

C24H33NO — CID 141386666

IUPAC1-benzyl-7-octoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCCCCCCCCOc1ccc2c(c1)C(Cc1ccccc1)NCC2
InChIInChI=1S/C24H33NO/c1-2-3-4-5-6-10-17-26-22-14-13-21-15-16-25-24(23(21)19-22)18-20-11-8-7-9-12-20/h7-9,11-14,19,24-25H,2-6,10,15-18H2,1H3
InChIKeyLHZVIISIZCANOE-UHFFFAOYSA-N
MW351.53 g/mol
LogP5.86
Rot. Bonds10

About 1-benzyl-7-octoxy-1,2,3,4-tetrahydroisoquinoline

1-benzyl-7-octoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 141386666) has the molecular formula C24H33NO and a molecular weight of 351.53 g/mol. Its IUPAC name is 1-benzyl-7-octoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-benzyl-7-octoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID141386666
Molecular FormulaC24H33NO
Molecular Weight351.53 g/mol
Exact Mass351.26
IUPAC Name1-benzyl-7-octoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCCCCCCCCOc1ccc2c(c1)C(Cc1ccccc1)NCC2
InChIInChI=1S/C24H33NO/c1-2-3-4-5-6-10-17-26-22-14-13-21-15-16-25-24(23(21)19-22)18-20-11-8-7-9-12-20/h7-9,11-14,19,24-25H,2-6,10,15-18H2,1H3
InChIKeyLHZVIISIZCANOE-UHFFFAOYSA-N
XLogP5.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-7-propan-2-yloxy-1,2,3,4-tetrahydroisoquinoline
CID 83970438
N,N-dibutyl-6-[4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy]hexan-1-amine
CID 90656316
1-[(4-phenylmethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 11278912
7-methoxy-1-(3-phenylpropyl)-1,2,3,4-tetrahydroisoquinoline
CID 106778860
(1R)-1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 7157325
1-methyl-7-propoxy-1,2,3,4-tetrahydroisoquinoline
CID 62496450
1-methyl-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 62373258
1-tert-butyl-7-propoxy-1,2,3,4-tetrahydroisoquinoline
CID 62495291
N-[2-[[1-[(3-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]oxy]ethyl]ethanesulfonamide
CID 121273866
6,7-diethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 166067834
5-[(4-phenylmethoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride
CID 46842656
1-hexyl-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106778410

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-octoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-benzyl-7-octoxy-1,2,3,4-tetrahydroisoquinoline (CID 141386666) is 1-benzyl-7-octoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-benzyl-7-octoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-benzyl-7-octoxy-1,2,3,4-tetrahydroisoquinoline is CCCCCCCCOc1ccc2c(c1)C(Cc1ccccc1)NCC2.
What is the InChIKey of 1-benzyl-7-octoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is LHZVIISIZCANOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO/c1-2-3-4-5-6-10-17-26-22-14-13-21-15-16-25-24(23(21)19-22)18-20-11-8-7-9-12-20/h7-9,11-14,19,24-25H,2-6,10,15-18H2,1H3.
What are the key properties of 1-benzyl-7-octoxy-1,2,3,4-tetrahydroisoquinoline?
1-benzyl-7-octoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 351.53 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-octoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 141386666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).