N'-butyl-3-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzenecarboximidamide

C13H20N6 — CID 10332841

IUPACN'-butyl-3-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzenecarboximidamide
SMILESCCCC/N=C(\N)c1cccc(/C=N/N=C(N)N)c1
InChIInChI=1S/C13H20N6/c1-2-3-7-17-12(14)11-6-4-5-10(8-11)9-18-19-13(15)16/h4-6,8-9H,2-3,7H2,1H3,(H2,14,17)(H4,15,16,19)/b18-9+
InChIKeyJYKCTGWFBYUZEK-GIJQJNRQSA-N
MW260.35 g/mol
LogP0.80
Rot. Bonds6

About N'-butyl-3-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzenecarboximidamide

N'-butyl-3-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzenecarboximidamide (PubChem CID 10332841) has the molecular formula C13H20N6 and a molecular weight of 260.35 g/mol. Its IUPAC name is N'-butyl-3-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-butyl-3-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzenecarboximidamide
PubChem CID10332841
Molecular FormulaC13H20N6
Molecular Weight260.35 g/mol
Exact Mass260.17
IUPAC NameN'-butyl-3-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzenecarboximidamide
SMILESCCCC/N=C(\N)c1cccc(/C=N/N=C(N)N)c1
InChIInChI=1S/C13H20N6/c1-2-3-7-17-12(14)11-6-4-5-10(8-11)9-18-19-13(15)16/h4-6,8-9H,2-3,7H2,1H3,(H2,14,17)(H4,15,16,19)/b18-9+
InChIKeyJYKCTGWFBYUZEK-GIJQJNRQSA-N
XLogP0.80
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-(aminomethyl)benzyl)acetamidine
CID 1433
N'-Cyanobenzenecarboximidamide
CID 270782
3-(Aminomethyl)benzimidamide
CID 2756472
n-Benzylacetamidine
CID 445678
1400w Dihydrochloride
CID 2733515
N-Phenethyl-benzamidine
CID 12511926
Benzamidine, N-benzyl-, hydrochloride
CID 200368
2,2'-(1,3-Phenylenebis(methaneylylidene))bis(hydrazine-1-carboximidamide)
CID 10105958
(2E)-2-{3-[(Z)-amino(imino)methyl]benzylidene}hydrazinecarboximidamide
CID 9991909
3-[(E)-[[(E)-C-aminocarbonohydrazonoyl]hydrazinylidene]methyl]benzenecarboximidamide
CID 10082156
(2E)-2-{3-[(E)-amino(imino)methyl]benzylidene}-N''-butylhydrazinecarboximidamide
CID 10106685
(2E)-2-(1-{3-[(E)-amino(imino)methyl]phenyl}propylidene)hydrazinecarboximidamide
CID 10399045

Frequently Asked Questions

What is the IUPAC name of N'-butyl-3-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzenecarboximidamide?
The IUPAC name of N'-butyl-3-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzenecarboximidamide (CID 10332841) is N'-butyl-3-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzenecarboximidamide.
What is the SMILES notation for N'-butyl-3-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzenecarboximidamide?
The canonical SMILES for N'-butyl-3-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzenecarboximidamide is CCCC/N=C(\N)c1cccc(/C=N/N=C(N)N)c1.
What is the InChIKey of N'-butyl-3-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzenecarboximidamide?
The InChIKey is JYKCTGWFBYUZEK-GIJQJNRQSA-N. The full InChI is InChI=1S/C13H20N6/c1-2-3-7-17-12(14)11-6-4-5-10(8-11)9-18-19-13(15)16/h4-6,8-9H,2-3,7H2,1H3,(H2,14,17)(H4,15,16,19)/b18-9+.
What are the key properties of N'-butyl-3-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzenecarboximidamide?
N'-butyl-3-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzenecarboximidamide has a molecular weight of 260.35 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-3-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzenecarboximidamide is sourced from PubChem (CID 10332841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).