1-butyl-8-ethoxy-2,2,4-trimethyl-3,4,4a,5-tetrahydroquinoline

C18H31NO — CID 70584769

IUPAC1-butyl-8-ethoxy-2,2,4-trimethyl-3,4,4a,5-tetrahydroquinoline
SMILESCCCCN1C2=C(OCC)C=CCC2C(C)CC1(C)C
InChIInChI=1S/C18H31NO/c1-6-8-12-19-17-15(14(3)13-18(19,4)5)10-9-11-16(17)20-7-2/h9,11,14-15H,6-8,10,12-13H2,1-5H3
InChIKeyKNNKAEZHXXWGED-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.73
Rot. Bonds5

About 1-butyl-8-ethoxy-2,2,4-trimethyl-3,4,4a,5-tetrahydroquinoline

1-butyl-8-ethoxy-2,2,4-trimethyl-3,4,4a,5-tetrahydroquinoline (PubChem CID 70584769) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 1-butyl-8-ethoxy-2,2,4-trimethyl-3,4,4a,5-tetrahydroquinoline.

Molecular Properties

Compound Name1-butyl-8-ethoxy-2,2,4-trimethyl-3,4,4a,5-tetrahydroquinoline
PubChem CID70584769
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name1-butyl-8-ethoxy-2,2,4-trimethyl-3,4,4a,5-tetrahydroquinoline
SMILESCCCCN1C2=C(OCC)C=CCC2C(C)CC1(C)C
InChIInChI=1S/C18H31NO/c1-6-8-12-19-17-15(14(3)13-18(19,4)5)10-9-11-16(17)20-7-2/h9,11,14-15H,6-8,10,12-13H2,1-5H3
InChIKeyKNNKAEZHXXWGED-UHFFFAOYSA-N
XLogP4.73
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-8-ethoxy-2,2,4-trimethyl-3,4,4a,5-tetrahydroquinoline?
The IUPAC name of 1-butyl-8-ethoxy-2,2,4-trimethyl-3,4,4a,5-tetrahydroquinoline (CID 70584769) is 1-butyl-8-ethoxy-2,2,4-trimethyl-3,4,4a,5-tetrahydroquinoline.
What is the SMILES notation for 1-butyl-8-ethoxy-2,2,4-trimethyl-3,4,4a,5-tetrahydroquinoline?
The canonical SMILES for 1-butyl-8-ethoxy-2,2,4-trimethyl-3,4,4a,5-tetrahydroquinoline is CCCCN1C2=C(OCC)C=CCC2C(C)CC1(C)C.
What is the InChIKey of 1-butyl-8-ethoxy-2,2,4-trimethyl-3,4,4a,5-tetrahydroquinoline?
The InChIKey is KNNKAEZHXXWGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-6-8-12-19-17-15(14(3)13-18(19,4)5)10-9-11-16(17)20-7-2/h9,11,14-15H,6-8,10,12-13H2,1-5H3.
What are the key properties of 1-butyl-8-ethoxy-2,2,4-trimethyl-3,4,4a,5-tetrahydroquinoline?
1-butyl-8-ethoxy-2,2,4-trimethyl-3,4,4a,5-tetrahydroquinoline has a molecular weight of 277.45 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-8-ethoxy-2,2,4-trimethyl-3,4,4a,5-tetrahydroquinoline is sourced from PubChem (CID 70584769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).