ethane;N-methyl-6-[(E)-phenylmethoxyiminomethyl]-1,3-benzodioxol-5-amine

C18H22N2O3 — CID 145492731

IUPACethane;N-methyl-6-[(E)-phenylmethoxyiminomethyl]-1,3-benzodioxol-5-amine
SMILESCC.CNc1cc2c(cc1/C=N/OCc1ccccc1)OCO2
InChIInChI=1S/C16H16N2O3.C2H6/c1-17-14-8-16-15(19-11-20-16)7-13(14)9-18-21-10-12-5-3-2-4-6-12;1-2/h2-9,17H,10-11H2,1H3;1-2H3/b18-9+;
InChIKeyLRAGXCWYJRLJSB-WUBZALIBSA-N
MW314.39 g/mol
LogP4.03
Rot. Bonds5

About ethane;N-methyl-6-[(E)-phenylmethoxyiminomethyl]-1,3-benzodioxol-5-amine

ethane;N-methyl-6-[(E)-phenylmethoxyiminomethyl]-1,3-benzodioxol-5-amine (PubChem CID 145492731) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is ethane;N-methyl-6-[(E)-phenylmethoxyiminomethyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Nameethane;N-methyl-6-[(E)-phenylmethoxyiminomethyl]-1,3-benzodioxol-5-amine
PubChem CID145492731
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Nameethane;N-methyl-6-[(E)-phenylmethoxyiminomethyl]-1,3-benzodioxol-5-amine
SMILESCC.CNc1cc2c(cc1/C=N/OCc1ccccc1)OCO2
InChIInChI=1S/C16H16N2O3.C2H6/c1-17-14-8-16-15(19-11-20-16)7-13(14)9-18-21-10-12-5-3-2-4-6-12;1-2/h2-9,17H,10-11H2,1H3;1-2H3/b18-9+;
InChIKeyLRAGXCWYJRLJSB-WUBZALIBSA-N
XLogP4.03
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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 ethane;N-methyl-6-[(E)-phenylmethoxyiminomethyl]-1,3-benzodioxol-5-amine?
The IUPAC name of ethane;N-methyl-6-[(E)-phenylmethoxyiminomethyl]-1,3-benzodioxol-5-amine (CID 145492731) is ethane;N-methyl-6-[(E)-phenylmethoxyiminomethyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for ethane;N-methyl-6-[(E)-phenylmethoxyiminomethyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for ethane;N-methyl-6-[(E)-phenylmethoxyiminomethyl]-1,3-benzodioxol-5-amine is CC.CNc1cc2c(cc1/C=N/OCc1ccccc1)OCO2.
What is the InChIKey of ethane;N-methyl-6-[(E)-phenylmethoxyiminomethyl]-1,3-benzodioxol-5-amine?
The InChIKey is LRAGXCWYJRLJSB-WUBZALIBSA-N. The full InChI is InChI=1S/C16H16N2O3.C2H6/c1-17-14-8-16-15(19-11-20-16)7-13(14)9-18-21-10-12-5-3-2-4-6-12;1-2/h2-9,17H,10-11H2,1H3;1-2H3/b18-9+;.
What are the key properties of ethane;N-methyl-6-[(E)-phenylmethoxyiminomethyl]-1,3-benzodioxol-5-amine?
ethane;N-methyl-6-[(E)-phenylmethoxyiminomethyl]-1,3-benzodioxol-5-amine has a molecular weight of 314.39 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-6-[(E)-phenylmethoxyiminomethyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 145492731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).