N-[(E)-[(E)-4-(3-bromophenyl)but-3-en-2-ylidene]amino]aniline

C16H15BrN2 — CID 135079698

IUPACN-[(E)-[(E)-4-(3-bromophenyl)but-3-en-2-ylidene]amino]aniline
SMILESCC(/C=C/c1cccc(Br)c1)=N\Nc1ccccc1
InChIInChI=1S/C16H15BrN2/c1-13(18-19-16-8-3-2-4-9-16)10-11-14-6-5-7-15(17)12-14/h2-12,19H,1H3/b11-10+,18-13+
InChIKeyGFPKOZFFZBMHID-OAVRUSMPSA-N
MW315.21 g/mol
LogP4.95
Rot. Bonds4

About N-[(E)-[(E)-4-(3-bromophenyl)but-3-en-2-ylidene]amino]aniline

N-[(E)-[(E)-4-(3-bromophenyl)but-3-en-2-ylidene]amino]aniline (PubChem CID 135079698) has the molecular formula C16H15BrN2 and a molecular weight of 315.21 g/mol. Its IUPAC name is N-[(E)-[(E)-4-(3-bromophenyl)but-3-en-2-ylidene]amino]aniline.

Molecular Properties

Compound NameN-[(E)-[(E)-4-(3-bromophenyl)but-3-en-2-ylidene]amino]aniline
PubChem CID135079698
Molecular FormulaC16H15BrN2
Molecular Weight315.21 g/mol
Exact Mass314.04
IUPAC NameN-[(E)-[(E)-4-(3-bromophenyl)but-3-en-2-ylidene]amino]aniline
SMILESCC(/C=C/c1cccc(Br)c1)=N\Nc1ccccc1
InChIInChI=1S/C16H15BrN2/c1-13(18-19-16-8-3-2-4-9-16)10-11-14-6-5-7-15(17)12-14/h2-12,19H,1H3/b11-10+,18-13+
InChIKeyGFPKOZFFZBMHID-OAVRUSMPSA-N
XLogP4.95
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]aniline
CID 6256661
4-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]benzoic acid
CID 5378098
3-(3-bromophenyl)-N-phenylprop-2-enamide
CID 73014355
2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 17076474
1-bromo-3-[(E)-2-phenylethenyl]benzene
CID 5374624
methyl 4-(3-bromophenyl)-2-oxobut-3-enoate
CID 70700454
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
1-bromo-3-[(Z)-2-(3-bromophenyl)ethenyl]benzene
CID 15605739
(E)-N-benzhydryl-3-(3-bromophenyl)prop-2-enamide
CID 7930993
5-(3-bromophenyl)-3-oxopent-4-enoic acid
CID 56997242
4-bromo-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 6948702
4-bromo-N-(4-phenylbut-3-en-2-ylideneamino)benzamide
CID 834129

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-4-(3-bromophenyl)but-3-en-2-ylidene]amino]aniline?
The IUPAC name of N-[(E)-[(E)-4-(3-bromophenyl)but-3-en-2-ylidene]amino]aniline (CID 135079698) is N-[(E)-[(E)-4-(3-bromophenyl)but-3-en-2-ylidene]amino]aniline.
What is the SMILES notation for N-[(E)-[(E)-4-(3-bromophenyl)but-3-en-2-ylidene]amino]aniline?
The canonical SMILES for N-[(E)-[(E)-4-(3-bromophenyl)but-3-en-2-ylidene]amino]aniline is CC(/C=C/c1cccc(Br)c1)=N\Nc1ccccc1.
What is the InChIKey of N-[(E)-[(E)-4-(3-bromophenyl)but-3-en-2-ylidene]amino]aniline?
The InChIKey is GFPKOZFFZBMHID-OAVRUSMPSA-N. The full InChI is InChI=1S/C16H15BrN2/c1-13(18-19-16-8-3-2-4-9-16)10-11-14-6-5-7-15(17)12-14/h2-12,19H,1H3/b11-10+,18-13+.
What are the key properties of N-[(E)-[(E)-4-(3-bromophenyl)but-3-en-2-ylidene]amino]aniline?
N-[(E)-[(E)-4-(3-bromophenyl)but-3-en-2-ylidene]amino]aniline has a molecular weight of 315.21 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-4-(3-bromophenyl)but-3-en-2-ylidene]amino]aniline is sourced from PubChem (CID 135079698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).