2-N,3-N-bis[(E)-(4-bromophenyl)methylideneamino]butane-2,3-diimine

C18H16Br2N4 — CID 139078883

IUPAC2-N,3-N-bis[(E)-(4-bromophenyl)methylideneamino]butane-2,3-diimine
SMILESCC(=N\N=C\c1ccc(Br)cc1)/C(C)=N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C18H16Br2N4/c1-13(23-21-11-15-3-7-17(19)8-4-15)14(2)24-22-12-16-5-9-18(20)10-6-16/h3-12H,1-2H3/b21-11+,22-12+,23-13+,24-14+
InChIKeyUZSUXUDTBQSWEY-PIAWNXAWSA-N
MW448.16 g/mol
LogP5.50
Rot. Bonds5

About 2-N,3-N-bis[(E)-(4-bromophenyl)methylideneamino]butane-2,3-diimine

2-N,3-N-bis[(E)-(4-bromophenyl)methylideneamino]butane-2,3-diimine (PubChem CID 139078883) has the molecular formula C18H16Br2N4 and a molecular weight of 448.16 g/mol. Its IUPAC name is 2-N,3-N-bis[(E)-(4-bromophenyl)methylideneamino]butane-2,3-diimine.

Molecular Properties

Compound Name2-N,3-N-bis[(E)-(4-bromophenyl)methylideneamino]butane-2,3-diimine
PubChem CID139078883
Molecular FormulaC18H16Br2N4
Molecular Weight448.16 g/mol
Exact Mass445.97
IUPAC Name2-N,3-N-bis[(E)-(4-bromophenyl)methylideneamino]butane-2,3-diimine
SMILESCC(=N\N=C\c1ccc(Br)cc1)/C(C)=N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C18H16Br2N4/c1-13(23-21-11-15-3-7-17(19)8-4-15)14(2)24-22-12-16-5-9-18(20)10-6-16/h3-12H,1-2H3/b21-11+,22-12+,23-13+,24-14+
InChIKeyUZSUXUDTBQSWEY-PIAWNXAWSA-N
XLogP5.50
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.16
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-[(E)-1-(4-bromophenyl)-3-phenylprop-2-enylidene]amino]guanidine
CID 50915177
2-[(Z)-[(E)-3-(4-bromophenyl)-1-phenylprop-2-enylidene]amino]guanidine
CID 52950037
(1E,2E)-1,2-bis(4-bromobenzylidene)hydrazine
CID 6894308
3-(4-Bromophenyl)-2-phenyl-6,7-dihydro-5h-1,4-diazepine
CID 44563826
(E)-1-(3-bromophenyl)-N-[(E)-1-(3-bromophenyl)ethylideneamino]ethanimine
CID 9615498
N,N'-Bis(4-bromo-2-fluorobenzylidene)ethane-1,2-diamine
CID 139075292
(Z)-1-(4-bromophenyl)-N-[(Z)-(4-bromophenyl)methylideneamino]methanimine
CID 5644883
(1E,2E)-bis[1-(4-bromophenyl)ethylidene]hydrazine
CID 5512925
(1E,2E)-1,2-Bis(2-bromobenzylidene)hydrazine
CID 9615420
5,6-Bis(4-bromophenyl)-2,3-dihydropyrazine
CID 13171290
1,1'-(Diazomethylene)bis(4-bromobenzene)
CID 71358489
(N1Z,N2Z)-N1,N2-Bis(4-bromobenzylidene)ethane-1,2-diamine
CID 86006405

Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis[(E)-(4-bromophenyl)methylideneamino]butane-2,3-diimine?
The IUPAC name of 2-N,3-N-bis[(E)-(4-bromophenyl)methylideneamino]butane-2,3-diimine (CID 139078883) is 2-N,3-N-bis[(E)-(4-bromophenyl)methylideneamino]butane-2,3-diimine.
What is the SMILES notation for 2-N,3-N-bis[(E)-(4-bromophenyl)methylideneamino]butane-2,3-diimine?
The canonical SMILES for 2-N,3-N-bis[(E)-(4-bromophenyl)methylideneamino]butane-2,3-diimine is CC(=N\N=C\c1ccc(Br)cc1)/C(C)=N/N=C/c1ccc(Br)cc1.
What is the InChIKey of 2-N,3-N-bis[(E)-(4-bromophenyl)methylideneamino]butane-2,3-diimine?
The InChIKey is UZSUXUDTBQSWEY-PIAWNXAWSA-N. The full InChI is InChI=1S/C18H16Br2N4/c1-13(23-21-11-15-3-7-17(19)8-4-15)14(2)24-22-12-16-5-9-18(20)10-6-16/h3-12H,1-2H3/b21-11+,22-12+,23-13+,24-14+.
What are the key properties of 2-N,3-N-bis[(E)-(4-bromophenyl)methylideneamino]butane-2,3-diimine?
2-N,3-N-bis[(E)-(4-bromophenyl)methylideneamino]butane-2,3-diimine has a molecular weight of 448.16 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis[(E)-(4-bromophenyl)methylideneamino]butane-2,3-diimine is sourced from PubChem (CID 139078883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).