3-(1-aminoethylideneamino)benzenecarboximidamide

C9H12N4 — CID 10776989

IUPAC3-(1-aminoethylideneamino)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(/N=C(\C)N)c1
InChIInChI=1S/C9H12N4/c1-6(10)13-8-4-2-3-7(5-8)9(11)12/h2-5H,1H3,(H2,10,13)(H3,11,12)
InChIKeyLUISSIAJYDEMRS-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.98
Rot. Bonds2

About 3-(1-aminoethylideneamino)benzenecarboximidamide

3-(1-aminoethylideneamino)benzenecarboximidamide (PubChem CID 10776989) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is 3-(1-aminoethylideneamino)benzenecarboximidamide.

Molecular Properties

Compound Name3-(1-aminoethylideneamino)benzenecarboximidamide
PubChem CID10776989
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name3-(1-aminoethylideneamino)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(/N=C(\C)N)c1
InChIInChI=1S/C9H12N4/c1-6(10)13-8-4-2-3-7(5-8)9(11)12/h2-5H,1H3,(H2,10,13)(H3,11,12)
InChIKeyLUISSIAJYDEMRS-UHFFFAOYSA-N
XLogP0.98
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

p-Aminobenzamidine
CID 1725
o-Tolylbiguanide
CID 7155
Benzenecarboximidamide, 4-amino-, hydrochloride (1:1)
CID 122765
4-Amidinoaniline dihydrochloride
CID 75626
1-carbamimidamido-N-(4-methylphenyl)methanimidamide
CID 2730263
N-Phenylbenzamidine
CID 200127
Benzenecarboximidamide, 3-amino-, hydrochloride (1:1)
CID 197789
N-p-Tolyl-guanidine
CID 409364
Benzamidine, N-phenyl-, monohydrochloride
CID 200126
Imidodicarbonimidic diamide, N-(2-methylphenyl)-, monohydrochloride
CID 2730223
3,4-Dihydroquinolin-2-amine
CID 4102304
N-(3-methylphenyl)imidodicarbonimidic diamide
CID 29667

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethylideneamino)benzenecarboximidamide?
The IUPAC name of 3-(1-aminoethylideneamino)benzenecarboximidamide (CID 10776989) is 3-(1-aminoethylideneamino)benzenecarboximidamide.
What is the SMILES notation for 3-(1-aminoethylideneamino)benzenecarboximidamide?
The canonical SMILES for 3-(1-aminoethylideneamino)benzenecarboximidamide is [H]/N=C(\N)c1cccc(/N=C(\C)N)c1.
What is the InChIKey of 3-(1-aminoethylideneamino)benzenecarboximidamide?
The InChIKey is LUISSIAJYDEMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4/c1-6(10)13-8-4-2-3-7(5-8)9(11)12/h2-5H,1H3,(H2,10,13)(H3,11,12).
What are the key properties of 3-(1-aminoethylideneamino)benzenecarboximidamide?
3-(1-aminoethylideneamino)benzenecarboximidamide has a molecular weight of 176.22 g/mol, XLogP of 0.98, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethylideneamino)benzenecarboximidamide is sourced from PubChem (CID 10776989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).