4-bromo-N-(4-bromophenyl)-N-penta-1,3-dien-3-ylaniline

C17H15Br2N — CID 123816813

IUPAC4-bromo-N-(4-bromophenyl)-N-penta-1,3-dien-3-ylaniline
SMILESC=CC(=CC)N(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C17H15Br2N/c1-3-15(4-2)20(16-9-5-13(18)6-10-16)17-11-7-14(19)8-12-17/h3-12H,1H2,2H3
InChIKeySZKJFOFTOTTWMT-UHFFFAOYSA-N
MW393.12 g/mol
LogP6.44
Rot. Bonds4

About 4-bromo-N-(4-bromophenyl)-N-penta-1,3-dien-3-ylaniline

4-bromo-N-(4-bromophenyl)-N-penta-1,3-dien-3-ylaniline (PubChem CID 123816813) has the molecular formula C17H15Br2N and a molecular weight of 393.12 g/mol. Its IUPAC name is 4-bromo-N-(4-bromophenyl)-N-penta-1,3-dien-3-ylaniline.

Molecular Properties

Compound Name4-bromo-N-(4-bromophenyl)-N-penta-1,3-dien-3-ylaniline
PubChem CID123816813
Molecular FormulaC17H15Br2N
Molecular Weight393.12 g/mol
Exact Mass390.96
IUPAC Name4-bromo-N-(4-bromophenyl)-N-penta-1,3-dien-3-ylaniline
SMILESC=CC(=CC)N(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C17H15Br2N/c1-3-15(4-2)20(16-9-5-13(18)6-10-16)17-11-7-14(19)8-12-17/h3-12H,1H2,2H3
InChIKeySZKJFOFTOTTWMT-UHFFFAOYSA-N
XLogP6.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.12
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-bromophenyl)-N-penta-1,3-dien-3-ylaniline?
The IUPAC name of 4-bromo-N-(4-bromophenyl)-N-penta-1,3-dien-3-ylaniline (CID 123816813) is 4-bromo-N-(4-bromophenyl)-N-penta-1,3-dien-3-ylaniline.
What is the SMILES notation for 4-bromo-N-(4-bromophenyl)-N-penta-1,3-dien-3-ylaniline?
The canonical SMILES for 4-bromo-N-(4-bromophenyl)-N-penta-1,3-dien-3-ylaniline is C=CC(=CC)N(c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(4-bromophenyl)-N-penta-1,3-dien-3-ylaniline?
The InChIKey is SZKJFOFTOTTWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Br2N/c1-3-15(4-2)20(16-9-5-13(18)6-10-16)17-11-7-14(19)8-12-17/h3-12H,1H2,2H3.
What are the key properties of 4-bromo-N-(4-bromophenyl)-N-penta-1,3-dien-3-ylaniline?
4-bromo-N-(4-bromophenyl)-N-penta-1,3-dien-3-ylaniline has a molecular weight of 393.12 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-bromophenyl)-N-penta-1,3-dien-3-ylaniline is sourced from PubChem (CID 123816813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).