2-(4-bromophenyl)-8-heptyl-6,7,8,8a-tetrahydroquinoline

C22H28BrN — CID 57307209

IUPAC2-(4-bromophenyl)-8-heptyl-6,7,8,8a-tetrahydroquinoline
SMILESCCCCCCCC1CCC=C2C=CC(c3ccc(Br)cc3)=NC21
InChIInChI=1S/C22H28BrN/c1-2-3-4-5-6-8-18-9-7-10-19-13-16-21(24-22(18)19)17-11-14-20(23)15-12-17/h10-16,18,22H,2-9H2,1H3
InChIKeyBZFCJYVMCCXAQF-UHFFFAOYSA-N
MW386.38 g/mol
LogP6.87
Rot. Bonds7

About 2-(4-bromophenyl)-8-heptyl-6,7,8,8a-tetrahydroquinoline

2-(4-bromophenyl)-8-heptyl-6,7,8,8a-tetrahydroquinoline (PubChem CID 57307209) has the molecular formula C22H28BrN and a molecular weight of 386.38 g/mol. Its IUPAC name is 2-(4-bromophenyl)-8-heptyl-6,7,8,8a-tetrahydroquinoline.

Molecular Properties

Compound Name2-(4-bromophenyl)-8-heptyl-6,7,8,8a-tetrahydroquinoline
PubChem CID57307209
Molecular FormulaC22H28BrN
Molecular Weight386.38 g/mol
Exact Mass385.14
IUPAC Name2-(4-bromophenyl)-8-heptyl-6,7,8,8a-tetrahydroquinoline
SMILESCCCCCCCC1CCC=C2C=CC(c3ccc(Br)cc3)=NC21
InChIInChI=1S/C22H28BrN/c1-2-3-4-5-6-8-18-9-7-10-19-13-16-21(24-22(18)19)17-11-14-20(23)15-12-17/h10-16,18,22H,2-9H2,1H3
InChIKeyBZFCJYVMCCXAQF-UHFFFAOYSA-N
XLogP6.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.38
LogP ≤ 56.87
H-Bond Donors ≤ 50
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-(4-bromophenyl)-8-heptyl-6,7,8,8a-tetrahydroquinoline?
The IUPAC name of 2-(4-bromophenyl)-8-heptyl-6,7,8,8a-tetrahydroquinoline (CID 57307209) is 2-(4-bromophenyl)-8-heptyl-6,7,8,8a-tetrahydroquinoline.
What is the SMILES notation for 2-(4-bromophenyl)-8-heptyl-6,7,8,8a-tetrahydroquinoline?
The canonical SMILES for 2-(4-bromophenyl)-8-heptyl-6,7,8,8a-tetrahydroquinoline is CCCCCCCC1CCC=C2C=CC(c3ccc(Br)cc3)=NC21.
What is the InChIKey of 2-(4-bromophenyl)-8-heptyl-6,7,8,8a-tetrahydroquinoline?
The InChIKey is BZFCJYVMCCXAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN/c1-2-3-4-5-6-8-18-9-7-10-19-13-16-21(24-22(18)19)17-11-14-20(23)15-12-17/h10-16,18,22H,2-9H2,1H3.
What are the key properties of 2-(4-bromophenyl)-8-heptyl-6,7,8,8a-tetrahydroquinoline?
2-(4-bromophenyl)-8-heptyl-6,7,8,8a-tetrahydroquinoline has a molecular weight of 386.38 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-8-heptyl-6,7,8,8a-tetrahydroquinoline is sourced from PubChem (CID 57307209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).