N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]aniline

C14H12N2O2 — CID 5376969

IUPACN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]aniline
SMILESC(=N\Nc1ccccc1)\c1ccc2c(c1)OCO2
InChIInChI=1S/C14H12N2O2/c1-2-4-12(5-3-1)16-15-9-11-6-7-13-14(8-11)18-10-17-13/h1-9,16H,10H2/b15-9-
InChIKeyBXPJESDAKFUKSF-DHDCSXOGSA-N
MW240.26 g/mol
LogP2.86
Rot. Bonds3

About N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]aniline

N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]aniline (PubChem CID 5376969) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]aniline.

Molecular Properties

Compound NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]aniline
PubChem CID5376969
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]aniline
SMILESC(=N\Nc1ccccc1)\c1ccc2c(c1)OCO2
InChIInChI=1S/C14H12N2O2/c1-2-4-12(5-3-1)16-15-9-11-6-7-13-14(8-11)18-10-17-13/h1-9,16H,10H2/b15-9-
InChIKeyBXPJESDAKFUKSF-DHDCSXOGSA-N
XLogP2.86
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]aniline?
The IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]aniline (CID 5376969) is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]aniline.
What is the SMILES notation for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]aniline?
The canonical SMILES for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]aniline is C(=N\Nc1ccccc1)\c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]aniline?
The InChIKey is BXPJESDAKFUKSF-DHDCSXOGSA-N. The full InChI is InChI=1S/C14H12N2O2/c1-2-4-12(5-3-1)16-15-9-11-6-7-13-14(8-11)18-10-17-13/h1-9,16H,10H2/b15-9-.
What are the key properties of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]aniline?
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]aniline has a molecular weight of 240.26 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]aniline is sourced from PubChem (CID 5376969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).