8-N-(2-bicyclo[2.2.1]heptanyl)-3-bromoquinoline-5,8-diamine

C16H18BrN3 — CID 106949416

IUPAC8-N-(2-bicyclo[2.2.1]heptanyl)-3-bromoquinoline-5,8-diamine
SMILESNc1ccc(NC2CC3CCC2C3)c2ncc(Br)cc12
InChIInChI=1S/C16H18BrN3/c17-11-7-12-13(18)3-4-14(16(12)19-8-11)20-15-6-9-1-2-10(15)5-9/h3-4,7-10,15,20H,1-2,5-6,18H2
InChIKeyITXOKAQPRJSUQV-UHFFFAOYSA-N
MW332.25 g/mol
LogP4.18
Rot. Bonds2

About 8-N-(2-bicyclo[2.2.1]heptanyl)-3-bromoquinoline-5,8-diamine

8-N-(2-bicyclo[2.2.1]heptanyl)-3-bromoquinoline-5,8-diamine (PubChem CID 106949416) has the molecular formula C16H18BrN3 and a molecular weight of 332.25 g/mol. Its IUPAC name is 8-N-(2-bicyclo[2.2.1]heptanyl)-3-bromoquinoline-5,8-diamine.

Molecular Properties

Compound Name8-N-(2-bicyclo[2.2.1]heptanyl)-3-bromoquinoline-5,8-diamine
PubChem CID106949416
Molecular FormulaC16H18BrN3
Molecular Weight332.25 g/mol
Exact Mass331.07
IUPAC Name8-N-(2-bicyclo[2.2.1]heptanyl)-3-bromoquinoline-5,8-diamine
SMILESNc1ccc(NC2CC3CCC2C3)c2ncc(Br)cc12
InChIInChI=1S/C16H18BrN3/c17-11-7-12-13(18)3-4-14(16(12)19-8-11)20-15-6-9-1-2-10(15)5-9/h3-4,7-10,15,20H,1-2,5-6,18H2
InChIKeyITXOKAQPRJSUQV-UHFFFAOYSA-N
XLogP4.18
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-N-(2-bicyclo[2.2.1]heptanyl)-3-bromoquinoline-5,8-diamine?
The IUPAC name of 8-N-(2-bicyclo[2.2.1]heptanyl)-3-bromoquinoline-5,8-diamine (CID 106949416) is 8-N-(2-bicyclo[2.2.1]heptanyl)-3-bromoquinoline-5,8-diamine.
What is the SMILES notation for 8-N-(2-bicyclo[2.2.1]heptanyl)-3-bromoquinoline-5,8-diamine?
The canonical SMILES for 8-N-(2-bicyclo[2.2.1]heptanyl)-3-bromoquinoline-5,8-diamine is Nc1ccc(NC2CC3CCC2C3)c2ncc(Br)cc12.
What is the InChIKey of 8-N-(2-bicyclo[2.2.1]heptanyl)-3-bromoquinoline-5,8-diamine?
The InChIKey is ITXOKAQPRJSUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3/c17-11-7-12-13(18)3-4-14(16(12)19-8-11)20-15-6-9-1-2-10(15)5-9/h3-4,7-10,15,20H,1-2,5-6,18H2.
What are the key properties of 8-N-(2-bicyclo[2.2.1]heptanyl)-3-bromoquinoline-5,8-diamine?
8-N-(2-bicyclo[2.2.1]heptanyl)-3-bromoquinoline-5,8-diamine has a molecular weight of 332.25 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(2-bicyclo[2.2.1]heptanyl)-3-bromoquinoline-5,8-diamine is sourced from PubChem (CID 106949416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).