4-amino-N-[(E)-(3-bromophenyl)methylideneamino]benzamide

C14H12BrN3O — CID 42995119

IUPAC4-amino-N-[(E)-(3-bromophenyl)methylideneamino]benzamide
SMILESNc1ccc(C(=O)N/N=C/c2cccc(Br)c2)cc1
InChIInChI=1S/C14H12BrN3O/c15-12-3-1-2-10(8-12)9-17-18-14(19)11-4-6-13(16)7-5-11/h1-9H,16H2,(H,18,19)/b17-9+
InChIKeyVFLIYPGSRMBQTM-RQZCQDPDSA-N
MW318.17 g/mol
LogP2.80
Rot. Bonds3

About 4-amino-N-[(E)-(3-bromophenyl)methylideneamino]benzamide

4-amino-N-[(E)-(3-bromophenyl)methylideneamino]benzamide (PubChem CID 42995119) has the molecular formula C14H12BrN3O and a molecular weight of 318.17 g/mol. Its IUPAC name is 4-amino-N-[(E)-(3-bromophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-amino-N-[(E)-(3-bromophenyl)methylideneamino]benzamide
PubChem CID42995119
Molecular FormulaC14H12BrN3O
Molecular Weight318.17 g/mol
Exact Mass317.02
IUPAC Name4-amino-N-[(E)-(3-bromophenyl)methylideneamino]benzamide
SMILESNc1ccc(C(=O)N/N=C/c2cccc(Br)c2)cc1
InChIInChI=1S/C14H12BrN3O/c15-12-3-1-2-10(8-12)9-17-18-14(19)11-4-6-13(16)7-5-11/h1-9H,16H2,(H,18,19)/b17-9+
InChIKeyVFLIYPGSRMBQTM-RQZCQDPDSA-N
XLogP2.80
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-[(4-bromobenzoyl)amino]-N-[(E)-(3-bromophenyl)methylideneamino]benzamide
CID 19578867
4-amino-N-[(Z)-benzylideneamino]benzamide
CID 5398118
4-amino-N-[(Z)-[3-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]-5-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
CID 98297741
N-[(3-bromophenyl)methylideneamino]-4-nitrobenzamide
CID 3960646
N-[(3-bromophenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide
CID 171134385
N-[(3-bromophenyl)methylideneamino]-3-hydroxybenzamide
CID 2695972
N-[(E)-(3-bromophenyl)methylideneamino]-3-fluorobenzamide
CID 5332626
4-amino-N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]benzamide
CID 136789352
4-(benzenesulfonamido)-N-[(3-bromophenyl)methylideneamino]benzamide
CID 4620480
4-bromo-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 5332246
4-bromo-N-[(Z)-(3-methylphenyl)methylideneamino]benzamide
CID 5407444
4-amino-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 135576312

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(E)-(3-bromophenyl)methylideneamino]benzamide?
The IUPAC name of 4-amino-N-[(E)-(3-bromophenyl)methylideneamino]benzamide (CID 42995119) is 4-amino-N-[(E)-(3-bromophenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-amino-N-[(E)-(3-bromophenyl)methylideneamino]benzamide?
The canonical SMILES for 4-amino-N-[(E)-(3-bromophenyl)methylideneamino]benzamide is Nc1ccc(C(=O)N/N=C/c2cccc(Br)c2)cc1.
What is the InChIKey of 4-amino-N-[(E)-(3-bromophenyl)methylideneamino]benzamide?
The InChIKey is VFLIYPGSRMBQTM-RQZCQDPDSA-N. The full InChI is InChI=1S/C14H12BrN3O/c15-12-3-1-2-10(8-12)9-17-18-14(19)11-4-6-13(16)7-5-11/h1-9H,16H2,(H,18,19)/b17-9+.
What are the key properties of 4-amino-N-[(E)-(3-bromophenyl)methylideneamino]benzamide?
4-amino-N-[(E)-(3-bromophenyl)methylideneamino]benzamide has a molecular weight of 318.17 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(E)-(3-bromophenyl)methylideneamino]benzamide is sourced from PubChem (CID 42995119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).