N'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]benzenecarboximidamide

C13H17N3 — CID 89091558

IUPACN'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]benzenecarboximidamide
SMILESC=C(/C=C/C)Nc1ccccc1/C(N)=N/C
InChIInChI=1S/C13H17N3/c1-4-7-10(2)16-12-9-6-5-8-11(12)13(14)15-3/h4-9,16H,2H2,1,3H3,(H2,14,15)/b7-4+
InChIKeyHDHWZTOZHMXVPI-QPJJXVBHSA-N
MW215.30 g/mol
LogP2.52
Rot. Bonds4

About N'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]benzenecarboximidamide

N'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]benzenecarboximidamide (PubChem CID 89091558) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is N'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]benzenecarboximidamide.

Molecular Properties

Compound NameN'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]benzenecarboximidamide
PubChem CID89091558
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC NameN'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]benzenecarboximidamide
SMILESC=C(/C=C/C)Nc1ccccc1/C(N)=N/C
InChIInChI=1S/C13H17N3/c1-4-7-10(2)16-12-9-6-5-8-11(12)13(14)15-3/h4-9,16H,2H2,1,3H3,(H2,14,15)/b7-4+
InChIKeyHDHWZTOZHMXVPI-QPJJXVBHSA-N
XLogP2.52
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]benzenecarboximidamide?
The IUPAC name of N'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]benzenecarboximidamide (CID 89091558) is N'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]benzenecarboximidamide.
What is the SMILES notation for N'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]benzenecarboximidamide?
The canonical SMILES for N'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]benzenecarboximidamide is C=C(/C=C/C)Nc1ccccc1/C(N)=N/C.
What is the InChIKey of N'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]benzenecarboximidamide?
The InChIKey is HDHWZTOZHMXVPI-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H17N3/c1-4-7-10(2)16-12-9-6-5-8-11(12)13(14)15-3/h4-9,16H,2H2,1,3H3,(H2,14,15)/b7-4+.
What are the key properties of N'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]benzenecarboximidamide?
N'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]benzenecarboximidamide has a molecular weight of 215.30 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-2-[[(3E)-penta-1,3-dien-2-yl]amino]benzenecarboximidamide is sourced from PubChem (CID 89091558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).