(4E)-2-(3-bromophenyl)-4-[(2Z)-penta-2,4-dienylidene]-3H-naphthalen-1-amine

C21H18BrN — CID 134447721

IUPAC(4E)-2-(3-bromophenyl)-4-[(2Z)-penta-2,4-dienylidene]-3H-naphthalen-1-amine
SMILESC=C/C=C\C=C1/CC(c2cccc(Br)c2)=C(N)c2ccccc21
InChIInChI=1S/C21H18BrN/c1-2-3-4-8-16-14-20(15-9-7-10-17(22)13-15)21(23)19-12-6-5-11-18(16)19/h2-13H,1,14,23H2/b4-3-,16-8+
InChIKeyBWGUPGOHBCHODV-DLDBRETFSA-N
MW364.29 g/mol
LogP5.81
Rot. Bonds3

About (4E)-2-(3-bromophenyl)-4-[(2Z)-penta-2,4-dienylidene]-3H-naphthalen-1-amine

(4E)-2-(3-bromophenyl)-4-[(2Z)-penta-2,4-dienylidene]-3H-naphthalen-1-amine (PubChem CID 134447721) has the molecular formula C21H18BrN and a molecular weight of 364.29 g/mol. Its IUPAC name is (4E)-2-(3-bromophenyl)-4-[(2Z)-penta-2,4-dienylidene]-3H-naphthalen-1-amine.

Molecular Properties

Compound Name(4E)-2-(3-bromophenyl)-4-[(2Z)-penta-2,4-dienylidene]-3H-naphthalen-1-amine
PubChem CID134447721
Molecular FormulaC21H18BrN
Molecular Weight364.29 g/mol
Exact Mass363.06
IUPAC Name(4E)-2-(3-bromophenyl)-4-[(2Z)-penta-2,4-dienylidene]-3H-naphthalen-1-amine
SMILESC=C/C=C\C=C1/CC(c2cccc(Br)c2)=C(N)c2ccccc21
InChIInChI=1S/C21H18BrN/c1-2-3-4-8-16-14-20(15-9-7-10-17(22)13-15)21(23)19-12-6-5-11-18(16)19/h2-13H,1,14,23H2/b4-3-,16-8+
InChIKeyBWGUPGOHBCHODV-DLDBRETFSA-N
XLogP5.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.29
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3-bromophenyl)-4-[(2Z)-penta-2,4-dienylidene]-3H-naphthalen-1-amine?
The IUPAC name of (4E)-2-(3-bromophenyl)-4-[(2Z)-penta-2,4-dienylidene]-3H-naphthalen-1-amine (CID 134447721) is (4E)-2-(3-bromophenyl)-4-[(2Z)-penta-2,4-dienylidene]-3H-naphthalen-1-amine.
What is the SMILES notation for (4E)-2-(3-bromophenyl)-4-[(2Z)-penta-2,4-dienylidene]-3H-naphthalen-1-amine?
The canonical SMILES for (4E)-2-(3-bromophenyl)-4-[(2Z)-penta-2,4-dienylidene]-3H-naphthalen-1-amine is C=C/C=C\C=C1/CC(c2cccc(Br)c2)=C(N)c2ccccc21.
What is the InChIKey of (4E)-2-(3-bromophenyl)-4-[(2Z)-penta-2,4-dienylidene]-3H-naphthalen-1-amine?
The InChIKey is BWGUPGOHBCHODV-DLDBRETFSA-N. The full InChI is InChI=1S/C21H18BrN/c1-2-3-4-8-16-14-20(15-9-7-10-17(22)13-15)21(23)19-12-6-5-11-18(16)19/h2-13H,1,14,23H2/b4-3-,16-8+.
What are the key properties of (4E)-2-(3-bromophenyl)-4-[(2Z)-penta-2,4-dienylidene]-3H-naphthalen-1-amine?
(4E)-2-(3-bromophenyl)-4-[(2Z)-penta-2,4-dienylidene]-3H-naphthalen-1-amine has a molecular weight of 364.29 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3-bromophenyl)-4-[(2Z)-penta-2,4-dienylidene]-3H-naphthalen-1-amine is sourced from PubChem (CID 134447721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).