(E)-3-(4-bromophenyl)-N-[2-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]ethyl]prop-2-en-1-amine

C23H22BrN3O — CID 10127292

IUPAC(E)-3-(4-bromophenyl)-N-[2-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]ethyl]prop-2-en-1-amine
SMILESBrc1ccc(/C=C/CNCCOc2cncc(/C=C/c3ccncc3)c2)cc1
InChIInChI=1S/C23H22BrN3O/c24-22-7-5-19(6-8-22)2-1-11-25-14-15-28-23-16-21(17-27-18-23)4-3-20-9-12-26-13-10-20/h1-10,12-13,16-18,25H,11,14-15H2/b2-1+,4-3+
InChIKeyBRTUFPWBSLVVMJ-MVJNYCIBSA-N
MW436.35 g/mol
LogP5.09
Rot. Bonds9

About (E)-3-(4-bromophenyl)-N-[2-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]ethyl]prop-2-en-1-amine

(E)-3-(4-bromophenyl)-N-[2-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]ethyl]prop-2-en-1-amine (PubChem CID 10127292) has the molecular formula C23H22BrN3O and a molecular weight of 436.35 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-[2-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]ethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-[2-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]ethyl]prop-2-en-1-amine
PubChem CID10127292
Molecular FormulaC23H22BrN3O
Molecular Weight436.35 g/mol
Exact Mass435.09
IUPAC Name(E)-3-(4-bromophenyl)-N-[2-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]ethyl]prop-2-en-1-amine
SMILESBrc1ccc(/C=C/CNCCOc2cncc(/C=C/c3ccncc3)c2)cc1
InChIInChI=1S/C23H22BrN3O/c24-22-7-5-19(6-8-22)2-1-11-25-14-15-28-23-16-21(17-27-18-23)4-3-20-9-12-26-13-10-20/h1-10,12-13,16-18,25H,11,14-15H2/b2-1+,4-3+
InChIKeyBRTUFPWBSLVVMJ-MVJNYCIBSA-N
XLogP5.09
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.35
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-N-[2-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]ethyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-(4-bromophenyl)-N-[2-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]ethyl]prop-2-en-1-amine (CID 10127292) is (E)-3-(4-bromophenyl)-N-[2-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]ethyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-[2-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]ethyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-[2-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]ethyl]prop-2-en-1-amine is Brc1ccc(/C=C/CNCCOc2cncc(/C=C/c3ccncc3)c2)cc1.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-[2-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]ethyl]prop-2-en-1-amine?
The InChIKey is BRTUFPWBSLVVMJ-MVJNYCIBSA-N. The full InChI is InChI=1S/C23H22BrN3O/c24-22-7-5-19(6-8-22)2-1-11-25-14-15-28-23-16-21(17-27-18-23)4-3-20-9-12-26-13-10-20/h1-10,12-13,16-18,25H,11,14-15H2/b2-1+,4-3+.
What are the key properties of (E)-3-(4-bromophenyl)-N-[2-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]ethyl]prop-2-en-1-amine?
(E)-3-(4-bromophenyl)-N-[2-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]ethyl]prop-2-en-1-amine has a molecular weight of 436.35 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-N-[2-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]ethyl]prop-2-en-1-amine is sourced from PubChem (CID 10127292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).