4-bromo-N-cyclohepta-1,4,6-trien-1-yl-N-phenylcyclohepta-1,4,6-trien-1-amine

C20H18BrN — CID 166778176

IUPAC4-bromo-N-cyclohepta-1,4,6-trien-1-yl-N-phenylcyclohepta-1,4,6-trien-1-amine
SMILESBrC1=CC=CC(N(C2=CCC=CC=C2)c2ccccc2)=CC1
InChIInChI=1S/C20H18BrN/c21-17-9-8-14-20(16-15-17)22(19-12-6-3-7-13-19)18-10-4-1-2-5-11-18/h1-4,6-14,16H,5,15H2
InChIKeyRZDLODUFNZEYKL-UHFFFAOYSA-N
MW352.28 g/mol
LogP6.02
Rot. Bonds3

About 4-bromo-N-cyclohepta-1,4,6-trien-1-yl-N-phenylcyclohepta-1,4,6-trien-1-amine

4-bromo-N-cyclohepta-1,4,6-trien-1-yl-N-phenylcyclohepta-1,4,6-trien-1-amine (PubChem CID 166778176) has the molecular formula C20H18BrN and a molecular weight of 352.28 g/mol. Its IUPAC name is 4-bromo-N-cyclohepta-1,4,6-trien-1-yl-N-phenylcyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound Name4-bromo-N-cyclohepta-1,4,6-trien-1-yl-N-phenylcyclohepta-1,4,6-trien-1-amine
PubChem CID166778176
Molecular FormulaC20H18BrN
Molecular Weight352.28 g/mol
Exact Mass351.06
IUPAC Name4-bromo-N-cyclohepta-1,4,6-trien-1-yl-N-phenylcyclohepta-1,4,6-trien-1-amine
SMILESBrC1=CC=CC(N(C2=CCC=CC=C2)c2ccccc2)=CC1
InChIInChI=1S/C20H18BrN/c21-17-9-8-14-20(16-15-17)22(19-12-6-3-7-13-19)18-10-4-1-2-5-11-18/h1-4,6-14,16H,5,15H2
InChIKeyRZDLODUFNZEYKL-UHFFFAOYSA-N
XLogP6.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.28
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-cyclohepta-1,4,6-trien-1-yl-N-phenylcyclohepta-1,4,6-trien-1-amine?
The IUPAC name of 4-bromo-N-cyclohepta-1,4,6-trien-1-yl-N-phenylcyclohepta-1,4,6-trien-1-amine (CID 166778176) is 4-bromo-N-cyclohepta-1,4,6-trien-1-yl-N-phenylcyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for 4-bromo-N-cyclohepta-1,4,6-trien-1-yl-N-phenylcyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for 4-bromo-N-cyclohepta-1,4,6-trien-1-yl-N-phenylcyclohepta-1,4,6-trien-1-amine is BrC1=CC=CC(N(C2=CCC=CC=C2)c2ccccc2)=CC1.
What is the InChIKey of 4-bromo-N-cyclohepta-1,4,6-trien-1-yl-N-phenylcyclohepta-1,4,6-trien-1-amine?
The InChIKey is RZDLODUFNZEYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN/c21-17-9-8-14-20(16-15-17)22(19-12-6-3-7-13-19)18-10-4-1-2-5-11-18/h1-4,6-14,16H,5,15H2.
What are the key properties of 4-bromo-N-cyclohepta-1,4,6-trien-1-yl-N-phenylcyclohepta-1,4,6-trien-1-amine?
4-bromo-N-cyclohepta-1,4,6-trien-1-yl-N-phenylcyclohepta-1,4,6-trien-1-amine has a molecular weight of 352.28 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-cyclohepta-1,4,6-trien-1-yl-N-phenylcyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 166778176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).