2-undecyl-3,4-dihydro-1H-isoquinoline

C20H33N — CID 76900260

IUPAC2-undecyl-3,4-dihydro-1H-isoquinoline
SMILESCCCCCCCCCCCN1CCc2ccccc2C1
InChIInChI=1S/C20H33N/c1-2-3-4-5-6-7-8-9-12-16-21-17-15-19-13-10-11-14-20(19)18-21/h10-11,13-14H,2-9,12,15-18H2,1H3
InChIKeyVWZXZLOADXFENJ-UHFFFAOYSA-N
MW287.49 g/mol
LogP5.58
Rot. Bonds10

About 2-undecyl-3,4-dihydro-1H-isoquinoline

2-undecyl-3,4-dihydro-1H-isoquinoline (PubChem CID 76900260) has the molecular formula C20H33N and a molecular weight of 287.49 g/mol. Its IUPAC name is 2-undecyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-undecyl-3,4-dihydro-1H-isoquinoline
PubChem CID76900260
Molecular FormulaC20H33N
Molecular Weight287.49 g/mol
Exact Mass287.26
IUPAC Name2-undecyl-3,4-dihydro-1H-isoquinoline
SMILESCCCCCCCCCCCN1CCc2ccccc2C1
InChIInChI=1S/C20H33N/c1-2-3-4-5-6-7-8-9-12-16-21-17-15-19-13-10-11-14-20(19)18-21/h10-11,13-14H,2-9,12,15-18H2,1H3
InChIKeyVWZXZLOADXFENJ-UHFFFAOYSA-N
XLogP5.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.49
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
2-(2-decoxyethyl)-3,4-dihydro-1H-isoquinoline
CID 133083999
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pentan-1-amine
CID 62573872
2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline
CID 62227824
2-(6-methylheptyl)-3,4-dihydro-1H-isoquinoline
CID 59001097
4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride
CID 68962885
2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy-hexadecyl-dimethylsilane
CID 139239094
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine
CID 111057600
2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559333
6-(3,4-dihydro-1H-isoquinolin-2-yl)hexanamide;hydrochloride
CID 21092218
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-hexylguanidine;hydroiodide
CID 111057599

Frequently Asked Questions

What is the IUPAC name of 2-undecyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-undecyl-3,4-dihydro-1H-isoquinoline (CID 76900260) is 2-undecyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-undecyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-undecyl-3,4-dihydro-1H-isoquinoline is CCCCCCCCCCCN1CCc2ccccc2C1.
What is the InChIKey of 2-undecyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is VWZXZLOADXFENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N/c1-2-3-4-5-6-7-8-9-12-16-21-17-15-19-13-10-11-14-20(19)18-21/h10-11,13-14H,2-9,12,15-18H2,1H3.
What are the key properties of 2-undecyl-3,4-dihydro-1H-isoquinoline?
2-undecyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 287.49 g/mol, XLogP of 5.58, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-undecyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 76900260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).