N'-(benzenecarboximidoyl)benzenecarboximidamide;1-bromo-3-methylbenzene

C21H20BrN3 — CID 142324241

IUPACN'-(benzenecarboximidoyl)benzenecarboximidamide;1-bromo-3-methylbenzene
SMILESCc1cccc(Br)c1.[H]/N=C(/N=C(\N)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H13N3.C7H7Br/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12;1-6-3-2-4-7(8)5-6/h1-10H,(H3,15,16,17);2-5H,1H3
InChIKeyLBIBFCFCOZJTRY-UHFFFAOYSA-N
MW394.32 g/mol
LogP5.17
Rot. Bonds2

About N'-(benzenecarboximidoyl)benzenecarboximidamide;1-bromo-3-methylbenzene

N'-(benzenecarboximidoyl)benzenecarboximidamide;1-bromo-3-methylbenzene (PubChem CID 142324241) has the molecular formula C21H20BrN3 and a molecular weight of 394.32 g/mol. Its IUPAC name is N'-(benzenecarboximidoyl)benzenecarboximidamide;1-bromo-3-methylbenzene.

Molecular Properties

Compound NameN'-(benzenecarboximidoyl)benzenecarboximidamide;1-bromo-3-methylbenzene
PubChem CID142324241
Molecular FormulaC21H20BrN3
Molecular Weight394.32 g/mol
Exact Mass393.08
IUPAC NameN'-(benzenecarboximidoyl)benzenecarboximidamide;1-bromo-3-methylbenzene
SMILESCc1cccc(Br)c1.[H]/N=C(/N=C(\N)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H13N3.C7H7Br/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12;1-6-3-2-4-7(8)5-6/h1-10H,(H3,15,16,17);2-5H,1H3
InChIKeyLBIBFCFCOZJTRY-UHFFFAOYSA-N
XLogP5.17
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.32
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(benzenecarboximidoyl)benzenecarboximidamide;7-methyl-2,3-dihydrodibenzothiophene
CID 145452295
N-[amino(phenyl)methylidene]-3-[3-(9,9-dimethylfluoren-2-yl)phenyl]benzenecarboximidamide;toluene
CID 145110773
4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide;benzenecarboximidamide;toluene
CID 145212337
4-fluoro-N'-(4-fluorobenzenecarboximidoyl)benzenecarboximidamide
CID 130271294
(Z)-4-N'-(benzenecarboximidoyl)-1-N'-[(4-methylphenyl)methyl]but-2-enediimidamide
CID 142915800
N-[amino(phenyl)methylidene]-4-(2-cyanophenyl)benzenecarboximidamide
CID 142469905
[(Z)-[amino(phenyl)methylidene]amino] 3-bromobenzoate
CID 5332729
benzenecarboximidamide;toluene
CID 158219006
methyl N-(benzenecarboximidoyl)benzenecarboximidothioate
CID 10491182
2-aminoacetic acid;1-bromo-3-methylbenzene;ethane
CID 143297174
N-[amino(phenyl)methylidene]-10-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenanthrene-9-carboximidamide;toluene
CID 145303561
4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide
CID 145212338

Frequently Asked Questions

What is the IUPAC name of N'-(benzenecarboximidoyl)benzenecarboximidamide;1-bromo-3-methylbenzene?
The IUPAC name of N'-(benzenecarboximidoyl)benzenecarboximidamide;1-bromo-3-methylbenzene (CID 142324241) is N'-(benzenecarboximidoyl)benzenecarboximidamide;1-bromo-3-methylbenzene.
What is the SMILES notation for N'-(benzenecarboximidoyl)benzenecarboximidamide;1-bromo-3-methylbenzene?
The canonical SMILES for N'-(benzenecarboximidoyl)benzenecarboximidamide;1-bromo-3-methylbenzene is Cc1cccc(Br)c1.[H]/N=C(/N=C(\N)c1ccccc1)c1ccccc1.
What is the InChIKey of N'-(benzenecarboximidoyl)benzenecarboximidamide;1-bromo-3-methylbenzene?
The InChIKey is LBIBFCFCOZJTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3.C7H7Br/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12;1-6-3-2-4-7(8)5-6/h1-10H,(H3,15,16,17);2-5H,1H3.
What are the key properties of N'-(benzenecarboximidoyl)benzenecarboximidamide;1-bromo-3-methylbenzene?
N'-(benzenecarboximidoyl)benzenecarboximidamide;1-bromo-3-methylbenzene has a molecular weight of 394.32 g/mol, XLogP of 5.17, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenecarboximidoyl)benzenecarboximidamide;1-bromo-3-methylbenzene is sourced from PubChem (CID 142324241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).