N-(4-bromophenyl)-2,3,4,5,6,7-hexahydroazocin-8-amine

C13H17BrN2 — CID 2382407

IUPACN-(4-bromophenyl)-2,3,4,5,6,7-hexahydroazocin-8-amine
SMILESBrc1ccc(N/C2=N/CCCCCC2)cc1
InChIInChI=1S/C13H17BrN2/c14-11-6-8-12(9-7-11)16-13-5-3-1-2-4-10-15-13/h6-9H,1-5,10H2,(H,15,16)
InChIKeyQPLUOLLGOXORKQ-UHFFFAOYSA-N
MW281.20 g/mol
LogP4.22
Rot. Bonds1

About N-(4-bromophenyl)-2,3,4,5,6,7-hexahydroazocin-8-amine

N-(4-bromophenyl)-2,3,4,5,6,7-hexahydroazocin-8-amine (PubChem CID 2382407) has the molecular formula C13H17BrN2 and a molecular weight of 281.20 g/mol. Its IUPAC name is N-(4-bromophenyl)-2,3,4,5,6,7-hexahydroazocin-8-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-2,3,4,5,6,7-hexahydroazocin-8-amine
PubChem CID2382407
Molecular FormulaC13H17BrN2
Molecular Weight281.20 g/mol
Exact Mass280.06
IUPAC NameN-(4-bromophenyl)-2,3,4,5,6,7-hexahydroazocin-8-amine
SMILESBrc1ccc(N/C2=N/CCCCCC2)cc1
InChIInChI=1S/C13H17BrN2/c14-11-6-8-12(9-7-11)16-13-5-3-1-2-4-10-15-13/h6-9H,1-5,10H2,(H,15,16)
InChIKeyQPLUOLLGOXORKQ-UHFFFAOYSA-N
XLogP4.22
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2,3,4,5,6,7-hexahydroazocin-8-amine?
The IUPAC name of N-(4-bromophenyl)-2,3,4,5,6,7-hexahydroazocin-8-amine (CID 2382407) is N-(4-bromophenyl)-2,3,4,5,6,7-hexahydroazocin-8-amine.
What is the SMILES notation for N-(4-bromophenyl)-2,3,4,5,6,7-hexahydroazocin-8-amine?
The canonical SMILES for N-(4-bromophenyl)-2,3,4,5,6,7-hexahydroazocin-8-amine is Brc1ccc(N/C2=N/CCCCCC2)cc1.
What is the InChIKey of N-(4-bromophenyl)-2,3,4,5,6,7-hexahydroazocin-8-amine?
The InChIKey is QPLUOLLGOXORKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2/c14-11-6-8-12(9-7-11)16-13-5-3-1-2-4-10-15-13/h6-9H,1-5,10H2,(H,15,16).
What are the key properties of N-(4-bromophenyl)-2,3,4,5,6,7-hexahydroazocin-8-amine?
N-(4-bromophenyl)-2,3,4,5,6,7-hexahydroazocin-8-amine has a molecular weight of 281.20 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2,3,4,5,6,7-hexahydroazocin-8-amine is sourced from PubChem (CID 2382407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).