N-(1,3-benzodioxol-5-ylmethyl)-1-phenylmethanimine

C15H13NO2 — CID 4151682

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-phenylmethanimine
SMILESC(=N/Cc1ccc2c(c1)OCO2)\c1ccccc1
InChIInChI=1S/C15H13NO2/c1-2-4-12(5-3-1)9-16-10-13-6-7-14-15(8-13)18-11-17-14/h1-9H,10-11H2/b16-9+
InChIKeyCBKQJQYYKJOYPF-CXUHLZMHSA-N
MW239.27 g/mol
LogP3.03
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-1-phenylmethanimine

N-(1,3-benzodioxol-5-ylmethyl)-1-phenylmethanimine (PubChem CID 4151682) has the molecular formula C15H13NO2 and a molecular weight of 239.27 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-phenylmethanimine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-phenylmethanimine
PubChem CID4151682
Molecular FormulaC15H13NO2
Molecular Weight239.27 g/mol
Exact Mass239.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-phenylmethanimine
SMILESC(=N/Cc1ccc2c(c1)OCO2)\c1ccccc1
InChIInChI=1S/C15H13NO2/c1-2-4-12(5-3-1)9-16-10-13-6-7-14-15(8-13)18-11-17-14/h1-9H,10-11H2/b16-9+
InChIKeyCBKQJQYYKJOYPF-CXUHLZMHSA-N
XLogP3.03
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 53.03
H-Bond Donors ≤ 50
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 N-(1,3-benzodioxol-5-ylmethyl)-1-phenylmethanimine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-phenylmethanimine (CID 4151682) is N-(1,3-benzodioxol-5-ylmethyl)-1-phenylmethanimine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-phenylmethanimine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-phenylmethanimine is C(=N/Cc1ccc2c(c1)OCO2)\c1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-phenylmethanimine?
The InChIKey is CBKQJQYYKJOYPF-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H13NO2/c1-2-4-12(5-3-1)9-16-10-13-6-7-14-15(8-13)18-11-17-14/h1-9H,10-11H2/b16-9+.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-phenylmethanimine?
N-(1,3-benzodioxol-5-ylmethyl)-1-phenylmethanimine has a molecular weight of 239.27 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-phenylmethanimine is sourced from PubChem (CID 4151682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).