3-amino-5-[2-(methylideneamino)phenyl]hex-5-en-2-one

C13H16N2O — CID 155484479

IUPAC3-amino-5-[2-(methylideneamino)phenyl]hex-5-en-2-one
SMILESC=Nc1ccccc1C(=C)CC(N)C(C)=O
InChIInChI=1S/C13H16N2O/c1-9(8-12(14)10(2)16)11-6-4-5-7-13(11)15-3/h4-7,12H,1,3,8,14H2,2H3
InChIKeyFNIFKBMRQZDNNT-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.34
Rot. Bonds5

About 3-amino-5-[2-(methylideneamino)phenyl]hex-5-en-2-one

3-amino-5-[2-(methylideneamino)phenyl]hex-5-en-2-one (PubChem CID 155484479) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-amino-5-[2-(methylideneamino)phenyl]hex-5-en-2-one.

Molecular Properties

Compound Name3-amino-5-[2-(methylideneamino)phenyl]hex-5-en-2-one
PubChem CID155484479
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name3-amino-5-[2-(methylideneamino)phenyl]hex-5-en-2-one
SMILESC=Nc1ccccc1C(=C)CC(N)C(C)=O
InChIInChI=1S/C13H16N2O/c1-9(8-12(14)10(2)16)11-6-4-5-7-13(11)15-3/h4-7,12H,1,3,8,14H2,2H3
InChIKeyFNIFKBMRQZDNNT-UHFFFAOYSA-N
XLogP2.34
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[2-(methylideneamino)phenyl]hex-5-en-2-one?
The IUPAC name of 3-amino-5-[2-(methylideneamino)phenyl]hex-5-en-2-one (CID 155484479) is 3-amino-5-[2-(methylideneamino)phenyl]hex-5-en-2-one.
What is the SMILES notation for 3-amino-5-[2-(methylideneamino)phenyl]hex-5-en-2-one?
The canonical SMILES for 3-amino-5-[2-(methylideneamino)phenyl]hex-5-en-2-one is C=Nc1ccccc1C(=C)CC(N)C(C)=O.
What is the InChIKey of 3-amino-5-[2-(methylideneamino)phenyl]hex-5-en-2-one?
The InChIKey is FNIFKBMRQZDNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-9(8-12(14)10(2)16)11-6-4-5-7-13(11)15-3/h4-7,12H,1,3,8,14H2,2H3.
What are the key properties of 3-amino-5-[2-(methylideneamino)phenyl]hex-5-en-2-one?
3-amino-5-[2-(methylideneamino)phenyl]hex-5-en-2-one has a molecular weight of 216.28 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[2-(methylideneamino)phenyl]hex-5-en-2-one is sourced from PubChem (CID 155484479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).