6-bromo-2-hexyl-1,3-dihydrobenzo[de]isoquinoline

C18H22BrN — CID 141349765

IUPAC6-bromo-2-hexyl-1,3-dihydrobenzo[de]isoquinoline
SMILESCCCCCCN1Cc2cccc3c(Br)ccc(c23)C1
InChIInChI=1S/C18H22BrN/c1-2-3-4-5-11-20-12-14-7-6-8-16-17(19)10-9-15(13-20)18(14)16/h6-10H,2-5,11-13H2,1H3
InChIKeyVTCVHJJIYVWQCT-UHFFFAOYSA-N
MW332.29 g/mol
LogP5.50
Rot. Bonds5

About 6-bromo-2-hexyl-1,3-dihydrobenzo[de]isoquinoline

6-bromo-2-hexyl-1,3-dihydrobenzo[de]isoquinoline (PubChem CID 141349765) has the molecular formula C18H22BrN and a molecular weight of 332.29 g/mol. Its IUPAC name is 6-bromo-2-hexyl-1,3-dihydrobenzo[de]isoquinoline.

Molecular Properties

Compound Name6-bromo-2-hexyl-1,3-dihydrobenzo[de]isoquinoline
PubChem CID141349765
Molecular FormulaC18H22BrN
Molecular Weight332.29 g/mol
Exact Mass331.09
IUPAC Name6-bromo-2-hexyl-1,3-dihydrobenzo[de]isoquinoline
SMILESCCCCCCN1Cc2cccc3c(Br)ccc(c23)C1
InChIInChI=1S/C18H22BrN/c1-2-3-4-5-11-20-12-14-7-6-8-16-17(19)10-9-15(13-20)18(14)16/h6-10H,2-5,11-13H2,1H3
InChIKeyVTCVHJJIYVWQCT-UHFFFAOYSA-N
XLogP5.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.29
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-bromo-2-hexyl-1,3-dihydrobenzo[de]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-nonyl-1,3-dihydroisoindol-4-amine
CID 43370262
2-heptyl-1,3-dihydroisoindol-4-amine
CID 43370261
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
1-bromo-4,5-dioctylnaphthalene
CID 174490100
13-butyl-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 16723613
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
1-naphthalen-1-yl-4-pentylpiperazine
CID 20649330
diethyl 6-bromo-1,3-dihydrophenalene-2,2-dicarboxylate
CID 70405514
CID 119077437
CID 119077437
1-bromo-9-heptadecylcarbazole
CID 174836685
2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559333
1-benzyl-4-heptylpiperazine
CID 22088087

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-hexyl-1,3-dihydrobenzo[de]isoquinoline?
The IUPAC name of 6-bromo-2-hexyl-1,3-dihydrobenzo[de]isoquinoline (CID 141349765) is 6-bromo-2-hexyl-1,3-dihydrobenzo[de]isoquinoline.
What is the SMILES notation for 6-bromo-2-hexyl-1,3-dihydrobenzo[de]isoquinoline?
The canonical SMILES for 6-bromo-2-hexyl-1,3-dihydrobenzo[de]isoquinoline is CCCCCCN1Cc2cccc3c(Br)ccc(c23)C1.
What is the InChIKey of 6-bromo-2-hexyl-1,3-dihydrobenzo[de]isoquinoline?
The InChIKey is VTCVHJJIYVWQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN/c1-2-3-4-5-11-20-12-14-7-6-8-16-17(19)10-9-15(13-20)18(14)16/h6-10H,2-5,11-13H2,1H3.
What are the key properties of 6-bromo-2-hexyl-1,3-dihydrobenzo[de]isoquinoline?
6-bromo-2-hexyl-1,3-dihydrobenzo[de]isoquinoline has a molecular weight of 332.29 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-hexyl-1,3-dihydrobenzo[de]isoquinoline is sourced from PubChem (CID 141349765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).