1-butan-2-yloxy-6-(2-methoxyethoxy)isoquinoline

C16H21NO3 — CID 70990315

IUPAC1-butan-2-yloxy-6-(2-methoxyethoxy)isoquinoline
SMILESCCC(C)Oc1nccc2cc(OCCOC)ccc12
InChIInChI=1S/C16H21NO3/c1-4-12(2)20-16-15-6-5-14(19-10-9-18-3)11-13(15)7-8-17-16/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyKKTPZGKCSAPMTE-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.44
Rot. Bonds7

About 1-butan-2-yloxy-6-(2-methoxyethoxy)isoquinoline

1-butan-2-yloxy-6-(2-methoxyethoxy)isoquinoline (PubChem CID 70990315) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-butan-2-yloxy-6-(2-methoxyethoxy)isoquinoline.

Molecular Properties

Compound Name1-butan-2-yloxy-6-(2-methoxyethoxy)isoquinoline
PubChem CID70990315
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-butan-2-yloxy-6-(2-methoxyethoxy)isoquinoline
SMILESCCC(C)Oc1nccc2cc(OCCOC)ccc12
InChIInChI=1S/C16H21NO3/c1-4-12(2)20-16-15-6-5-14(19-10-9-18-3)11-13(15)7-8-17-16/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyKKTPZGKCSAPMTE-UHFFFAOYSA-N
XLogP3.44
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yloxy-6-(2-methoxyethoxy)isoquinoline?
The IUPAC name of 1-butan-2-yloxy-6-(2-methoxyethoxy)isoquinoline (CID 70990315) is 1-butan-2-yloxy-6-(2-methoxyethoxy)isoquinoline.
What is the SMILES notation for 1-butan-2-yloxy-6-(2-methoxyethoxy)isoquinoline?
The canonical SMILES for 1-butan-2-yloxy-6-(2-methoxyethoxy)isoquinoline is CCC(C)Oc1nccc2cc(OCCOC)ccc12.
What is the InChIKey of 1-butan-2-yloxy-6-(2-methoxyethoxy)isoquinoline?
The InChIKey is KKTPZGKCSAPMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-12(2)20-16-15-6-5-14(19-10-9-18-3)11-13(15)7-8-17-16/h5-8,11-12H,4,9-10H2,1-3H3.
What are the key properties of 1-butan-2-yloxy-6-(2-methoxyethoxy)isoquinoline?
1-butan-2-yloxy-6-(2-methoxyethoxy)isoquinoline has a molecular weight of 275.35 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yloxy-6-(2-methoxyethoxy)isoquinoline is sourced from PubChem (CID 70990315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).