2-(2-decoxyethyl)-3,4-dihydro-1H-isoquinoline

C21H35NO — CID 133083999

IUPAC2-(2-decoxyethyl)-3,4-dihydro-1H-isoquinoline
SMILESCCCCCCCCCCOCCN1CCc2ccccc2C1
InChIInChI=1S/C21H35NO/c1-2-3-4-5-6-7-8-11-17-23-18-16-22-15-14-20-12-9-10-13-21(20)19-22/h9-10,12-13H,2-8,11,14-19H2,1H3
InChIKeyYMBRPJZWIQKDTJ-UHFFFAOYSA-N
MW317.52 g/mol
LogP5.20
Rot. Bonds12

About 2-(2-decoxyethyl)-3,4-dihydro-1H-isoquinoline

2-(2-decoxyethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 133083999) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is 2-(2-decoxyethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(2-decoxyethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID133083999
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name2-(2-decoxyethyl)-3,4-dihydro-1H-isoquinoline
SMILESCCCCCCCCCCOCCN1CCc2ccccc2C1
InChIInChI=1S/C21H35NO/c1-2-3-4-5-6-7-8-11-17-23-18-16-22-15-14-20-12-9-10-13-21(20)19-22/h9-10,12-13H,2-8,11,14-19H2,1H3
InChIKeyYMBRPJZWIQKDTJ-UHFFFAOYSA-N
XLogP5.20
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy-hexadecyl-dimethylsilane
CID 139239094
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]ethanamine
CID 39244545
1-(3-butoxypropyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea
CID 78880738
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pentan-1-amine
CID 62573872
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
2-[4-[(1-hexyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[1,5-a]pyridin-2-yl)oxy]butyl]-3,4-dihydro-1H-isoquinoline
CID 123403491
2-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propyl]-3,4-dihydro-1H-isoquinoline
CID 90718439
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111944343
2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline
CID 62227824
2-(6-methylheptyl)-3,4-dihydro-1H-isoquinoline
CID 59001097

Frequently Asked Questions

What is the IUPAC name of 2-(2-decoxyethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(2-decoxyethyl)-3,4-dihydro-1H-isoquinoline (CID 133083999) is 2-(2-decoxyethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(2-decoxyethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(2-decoxyethyl)-3,4-dihydro-1H-isoquinoline is CCCCCCCCCCOCCN1CCc2ccccc2C1.
What is the InChIKey of 2-(2-decoxyethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is YMBRPJZWIQKDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO/c1-2-3-4-5-6-7-8-11-17-23-18-16-22-15-14-20-12-9-10-13-21(20)19-22/h9-10,12-13H,2-8,11,14-19H2,1H3.
What are the key properties of 2-(2-decoxyethyl)-3,4-dihydro-1H-isoquinoline?
2-(2-decoxyethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 317.52 g/mol, XLogP of 5.20, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-decoxyethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 133083999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).