4-butyl-9-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline

C18H27NO — CID 14039974

IUPAC4-butyl-9-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline
SMILESCCCCN1CCCC2c3cc(OC)ccc3CCC21
InChIInChI=1S/C18H27NO/c1-3-4-11-19-12-5-6-16-17-13-15(20-2)9-7-14(17)8-10-18(16)19/h7,9,13,16,18H,3-6,8,10-12H2,1-2H3
InChIKeyKGSDZOIPSQXEKU-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.99
Rot. Bonds4

About 4-butyl-9-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline

4-butyl-9-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline (PubChem CID 14039974) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 4-butyl-9-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline.

Molecular Properties

Compound Name4-butyl-9-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline
PubChem CID14039974
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name4-butyl-9-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline
SMILESCCCCN1CCCC2c3cc(OC)ccc3CCC21
InChIInChI=1S/C18H27NO/c1-3-4-11-19-12-5-6-16-17-13-15(20-2)9-7-14(17)8-10-18(16)19/h7,9,13,16,18H,3-6,8,10-12H2,1-2H3
InChIKeyKGSDZOIPSQXEKU-UHFFFAOYSA-N
XLogP3.99
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-9-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline?
The IUPAC name of 4-butyl-9-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline (CID 14039974) is 4-butyl-9-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline.
What is the SMILES notation for 4-butyl-9-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline?
The canonical SMILES for 4-butyl-9-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline is CCCCN1CCCC2c3cc(OC)ccc3CCC21.
What is the InChIKey of 4-butyl-9-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline?
The InChIKey is KGSDZOIPSQXEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-3-4-11-19-12-5-6-16-17-13-15(20-2)9-7-14(17)8-10-18(16)19/h7,9,13,16,18H,3-6,8,10-12H2,1-2H3.
What are the key properties of 4-butyl-9-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline?
4-butyl-9-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline has a molecular weight of 273.42 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-9-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline is sourced from PubChem (CID 14039974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).