2-octan-2-yl-1,2,3,4-tetrahydroquinoline

C17H27N — CID 56960045

IUPAC2-octan-2-yl-1,2,3,4-tetrahydroquinoline
SMILESCCCCCCC(C)C1CCc2ccccc2N1
InChIInChI=1S/C17H27N/c1-3-4-5-6-9-14(2)16-13-12-15-10-7-8-11-17(15)18-16/h7-8,10-11,14,16,18H,3-6,9,12-13H2,1-2H3
InChIKeySTTNCZPAYVBPKP-UHFFFAOYSA-N
MW245.41 g/mol
LogP5.02
Rot. Bonds6

About 2-octan-2-yl-1,2,3,4-tetrahydroquinoline

2-octan-2-yl-1,2,3,4-tetrahydroquinoline (PubChem CID 56960045) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is 2-octan-2-yl-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name2-octan-2-yl-1,2,3,4-tetrahydroquinoline
PubChem CID56960045
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC Name2-octan-2-yl-1,2,3,4-tetrahydroquinoline
SMILESCCCCCCC(C)C1CCc2ccccc2N1
InChIInChI=1S/C17H27N/c1-3-4-5-6-9-14(2)16-13-12-15-10-7-8-11-17(15)18-16/h7-8,10-11,14,16,18H,3-6,9,12-13H2,1-2H3
InChIKeySTTNCZPAYVBPKP-UHFFFAOYSA-N
XLogP5.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500245.41
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-octan-2-yl-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 2-octan-2-yl-1,2,3,4-tetrahydroquinoline (CID 56960045) is 2-octan-2-yl-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 2-octan-2-yl-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 2-octan-2-yl-1,2,3,4-tetrahydroquinoline is CCCCCCC(C)C1CCc2ccccc2N1.
What is the InChIKey of 2-octan-2-yl-1,2,3,4-tetrahydroquinoline?
The InChIKey is STTNCZPAYVBPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N/c1-3-4-5-6-9-14(2)16-13-12-15-10-7-8-11-17(15)18-16/h7-8,10-11,14,16,18H,3-6,9,12-13H2,1-2H3.
What are the key properties of 2-octan-2-yl-1,2,3,4-tetrahydroquinoline?
2-octan-2-yl-1,2,3,4-tetrahydroquinoline has a molecular weight of 245.41 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octan-2-yl-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 56960045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).