N-[2-(4-bromophenyl)ethyl]-1-[4-(2-phenylethynyl)phenyl]ethenamine

C24H20BrN — CID 70291681

IUPACN-[2-(4-bromophenyl)ethyl]-1-[4-(2-phenylethynyl)phenyl]ethenamine
SMILESC=C(NCCc1ccc(Br)cc1)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C24H20BrN/c1-19(26-18-17-22-11-15-24(25)16-12-22)23-13-9-21(10-14-23)8-7-20-5-3-2-4-6-20/h2-6,9-16,26H,1,17-18H2
InChIKeyFISAFENYZFRRDY-UHFFFAOYSA-N
MW402.34 g/mol
LogP5.65
Rot. Bonds5

About N-[2-(4-bromophenyl)ethyl]-1-[4-(2-phenylethynyl)phenyl]ethenamine

N-[2-(4-bromophenyl)ethyl]-1-[4-(2-phenylethynyl)phenyl]ethenamine (PubChem CID 70291681) has the molecular formula C24H20BrN and a molecular weight of 402.34 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)ethyl]-1-[4-(2-phenylethynyl)phenyl]ethenamine.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)ethyl]-1-[4-(2-phenylethynyl)phenyl]ethenamine
PubChem CID70291681
Molecular FormulaC24H20BrN
Molecular Weight402.34 g/mol
Exact Mass401.08
IUPAC NameN-[2-(4-bromophenyl)ethyl]-1-[4-(2-phenylethynyl)phenyl]ethenamine
SMILESC=C(NCCc1ccc(Br)cc1)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C24H20BrN/c1-19(26-18-17-22-11-15-24(25)16-12-22)23-13-9-21(10-14-23)8-7-20-5-3-2-4-6-20/h2-6,9-16,26H,1,17-18H2
InChIKeyFISAFENYZFRRDY-UHFFFAOYSA-N
XLogP5.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.34
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)ethyl]-1-[4-(2-phenylethynyl)phenyl]ethenamine?
The IUPAC name of N-[2-(4-bromophenyl)ethyl]-1-[4-(2-phenylethynyl)phenyl]ethenamine (CID 70291681) is N-[2-(4-bromophenyl)ethyl]-1-[4-(2-phenylethynyl)phenyl]ethenamine.
What is the SMILES notation for N-[2-(4-bromophenyl)ethyl]-1-[4-(2-phenylethynyl)phenyl]ethenamine?
The canonical SMILES for N-[2-(4-bromophenyl)ethyl]-1-[4-(2-phenylethynyl)phenyl]ethenamine is C=C(NCCc1ccc(Br)cc1)c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)ethyl]-1-[4-(2-phenylethynyl)phenyl]ethenamine?
The InChIKey is FISAFENYZFRRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN/c1-19(26-18-17-22-11-15-24(25)16-12-22)23-13-9-21(10-14-23)8-7-20-5-3-2-4-6-20/h2-6,9-16,26H,1,17-18H2.
What are the key properties of N-[2-(4-bromophenyl)ethyl]-1-[4-(2-phenylethynyl)phenyl]ethenamine?
N-[2-(4-bromophenyl)ethyl]-1-[4-(2-phenylethynyl)phenyl]ethenamine has a molecular weight of 402.34 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)ethyl]-1-[4-(2-phenylethynyl)phenyl]ethenamine is sourced from PubChem (CID 70291681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).