6-butoxy-2,2,4-tributyl-1H-quinoline

C25H41NO — CID 139634173

IUPAC6-butoxy-2,2,4-tributyl-1H-quinoline
SMILESCCCCOc1ccc2c(c1)C(CCCC)=CC(CCCC)(CCCC)N2
InChIInChI=1S/C25H41NO/c1-5-9-13-21-20-25(16-10-6-2,17-11-7-3)26-24-15-14-22(19-23(21)24)27-18-12-8-4/h14-15,19-20,26H,5-13,16-18H2,1-4H3
InChIKeyANVYPEMFUJHIJQ-UHFFFAOYSA-N
MW371.61 g/mol
LogP7.98
Rot. Bonds13

About 6-butoxy-2,2,4-tributyl-1H-quinoline

6-butoxy-2,2,4-tributyl-1H-quinoline (PubChem CID 139634173) has the molecular formula C25H41NO and a molecular weight of 371.61 g/mol. Its IUPAC name is 6-butoxy-2,2,4-tributyl-1H-quinoline.

Molecular Properties

Compound Name6-butoxy-2,2,4-tributyl-1H-quinoline
PubChem CID139634173
Molecular FormulaC25H41NO
Molecular Weight371.61 g/mol
Exact Mass371.32
IUPAC Name6-butoxy-2,2,4-tributyl-1H-quinoline
SMILESCCCCOc1ccc2c(c1)C(CCCC)=CC(CCCC)(CCCC)N2
InChIInChI=1S/C25H41NO/c1-5-9-13-21-20-25(16-10-6-2,17-11-7-3)26-24-15-14-22(19-23(21)24)27-18-12-8-4/h14-15,19-20,26H,5-13,16-18H2,1-4H3
InChIKeyANVYPEMFUJHIJQ-UHFFFAOYSA-N
XLogP7.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.61
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-butoxy-2,2,4-tributyl-1H-quinoline?
The IUPAC name of 6-butoxy-2,2,4-tributyl-1H-quinoline (CID 139634173) is 6-butoxy-2,2,4-tributyl-1H-quinoline.
What is the SMILES notation for 6-butoxy-2,2,4-tributyl-1H-quinoline?
The canonical SMILES for 6-butoxy-2,2,4-tributyl-1H-quinoline is CCCCOc1ccc2c(c1)C(CCCC)=CC(CCCC)(CCCC)N2.
What is the InChIKey of 6-butoxy-2,2,4-tributyl-1H-quinoline?
The InChIKey is ANVYPEMFUJHIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO/c1-5-9-13-21-20-25(16-10-6-2,17-11-7-3)26-24-15-14-22(19-23(21)24)27-18-12-8-4/h14-15,19-20,26H,5-13,16-18H2,1-4H3.
What are the key properties of 6-butoxy-2,2,4-tributyl-1H-quinoline?
6-butoxy-2,2,4-tributyl-1H-quinoline has a molecular weight of 371.61 g/mol, XLogP of 7.98, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-2,2,4-tributyl-1H-quinoline is sourced from PubChem (CID 139634173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).