3-[2-[2,2-diaminoethenyl(methyl)amino]ethyl]benzaldehyde

C12H17N3O — CID 142617351

IUPAC3-[2-[2,2-diaminoethenyl(methyl)amino]ethyl]benzaldehyde
SMILESCN(C=C(N)N)CCc1cccc(C=O)c1
InChIInChI=1S/C12H17N3O/c1-15(8-12(13)14)6-5-10-3-2-4-11(7-10)9-16/h2-4,7-9H,5-6,13-14H2,1H3
InChIKeyFYIIGKIJEQJQTK-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.69
Rot. Bonds5

About 3-[2-[2,2-diaminoethenyl(methyl)amino]ethyl]benzaldehyde

3-[2-[2,2-diaminoethenyl(methyl)amino]ethyl]benzaldehyde (PubChem CID 142617351) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-[2-[2,2-diaminoethenyl(methyl)amino]ethyl]benzaldehyde.

Molecular Properties

Compound Name3-[2-[2,2-diaminoethenyl(methyl)amino]ethyl]benzaldehyde
PubChem CID142617351
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name3-[2-[2,2-diaminoethenyl(methyl)amino]ethyl]benzaldehyde
SMILESCN(C=C(N)N)CCc1cccc(C=O)c1
InChIInChI=1S/C12H17N3O/c1-15(8-12(13)14)6-5-10-3-2-4-11(7-10)9-16/h2-4,7-9H,5-6,13-14H2,1H3
InChIKeyFYIIGKIJEQJQTK-UHFFFAOYSA-N
XLogP0.69
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,2-diaminoethenyl(methyl)amino]ethyl]benzaldehyde?
The IUPAC name of 3-[2-[2,2-diaminoethenyl(methyl)amino]ethyl]benzaldehyde (CID 142617351) is 3-[2-[2,2-diaminoethenyl(methyl)amino]ethyl]benzaldehyde.
What is the SMILES notation for 3-[2-[2,2-diaminoethenyl(methyl)amino]ethyl]benzaldehyde?
The canonical SMILES for 3-[2-[2,2-diaminoethenyl(methyl)amino]ethyl]benzaldehyde is CN(C=C(N)N)CCc1cccc(C=O)c1.
What is the InChIKey of 3-[2-[2,2-diaminoethenyl(methyl)amino]ethyl]benzaldehyde?
The InChIKey is FYIIGKIJEQJQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-15(8-12(13)14)6-5-10-3-2-4-11(7-10)9-16/h2-4,7-9H,5-6,13-14H2,1H3.
What are the key properties of 3-[2-[2,2-diaminoethenyl(methyl)amino]ethyl]benzaldehyde?
3-[2-[2,2-diaminoethenyl(methyl)amino]ethyl]benzaldehyde has a molecular weight of 219.29 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,2-diaminoethenyl(methyl)amino]ethyl]benzaldehyde is sourced from PubChem (CID 142617351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).