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

C22H37NO — CID 22091439

IUPAC2-(2-undecoxyethyl)-3,4-dihydro-1H-isoquinoline
SMILESCCCCCCCCCCCOCCN1CCc2ccccc2C1
InChIInChI=1S/C22H37NO/c1-2-3-4-5-6-7-8-9-12-18-24-19-17-23-16-15-21-13-10-11-14-22(21)20-23/h10-11,13-14H,2-9,12,15-20H2,1H3
InChIKeyMVUHNVCDBNWDRK-UHFFFAOYSA-N
MW331.54 g/mol
LogP5.59
Rot. Bonds13

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

2-(2-undecoxyethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 22091439) has the molecular formula C22H37NO and a molecular weight of 331.54 g/mol. Its IUPAC name is 2-(2-undecoxyethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(2-undecoxyethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID22091439
Molecular FormulaC22H37NO
Molecular Weight331.54 g/mol
Exact Mass331.29
IUPAC Name2-(2-undecoxyethyl)-3,4-dihydro-1H-isoquinoline
SMILESCCCCCCCCCCCOCCN1CCc2ccccc2C1
InChIInChI=1S/C22H37NO/c1-2-3-4-5-6-7-8-9-12-18-24-19-17-23-16-15-21-13-10-11-14-22(21)20-23/h10-11,13-14H,2-9,12,15-20H2,1H3
InChIKeyMVUHNVCDBNWDRK-UHFFFAOYSA-N
XLogP5.59
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.54
LogP ≤ 55.59
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

3-Methoxymethyl-1,2,3,4-tetrahydro-isoquinoline
CID 10797392
2-(1,2,3,4-Tetrahydroisoquinolin-2-yl)ethan-1-ol
CID 246288
4-Benzyl-2-(2-phenylethyl)morpholine
CID 20354789
2-[3-(3-Phenylpropoxy)propyl]-1,2,3,4-tetrahydro-isoquinoline
CID 44563682
2-[3-(3-Phenylpropoxy)propyl]decahydroisoquinoline
CID 44563686
4-[(2-Methylphenyl)methyl]-2-(2-phenylethyl)morpholine
CID 72737772
4-(1-Phenylbutyl)morpholine--hydrogen chloride (1/1)
CID 3057372
4-(1-Phenylethyl)morpholine--hydrogen chloride (1/1)
CID 3057369
Benzenemethanaminium, N-[2-(dodecyloxy)ethyl]-N,N-dimethyl-, chloride
CID 11965151
2-(2-Ethoxy-ethyl)-1-phenyl-1,2,3,4-tetrahydro-isoquinoline
CID 14548156
4-[[3,5-Di(propan-2-yl)phenyl]methyl]morpholine
CID 44383946
4-((2-Methylphenyl)methyl)morpholine
CID 782962

Frequently Asked Questions

What is the IUPAC name of 2-(2-undecoxyethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(2-undecoxyethyl)-3,4-dihydro-1H-isoquinoline (CID 22091439) is 2-(2-undecoxyethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(2-undecoxyethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(2-undecoxyethyl)-3,4-dihydro-1H-isoquinoline is CCCCCCCCCCCOCCN1CCc2ccccc2C1.
What is the InChIKey of 2-(2-undecoxyethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is MVUHNVCDBNWDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO/c1-2-3-4-5-6-7-8-9-12-18-24-19-17-23-16-15-21-13-10-11-14-22(21)20-23/h10-11,13-14H,2-9,12,15-20H2,1H3.
What are the key properties of 2-(2-undecoxyethyl)-3,4-dihydro-1H-isoquinoline?
2-(2-undecoxyethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 331.54 g/mol, XLogP of 5.59, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-undecoxyethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 22091439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).