1-N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-methoxybenzene-1,4-diamine

C15H15FN2O3 — CID 107259189

IUPAC1-N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-methoxybenzene-1,4-diamine
SMILESCOc1cc(NCc2ccc3c(c2)OCO3)c(F)cc1N
InChIInChI=1S/C15H15FN2O3/c1-19-14-6-12(10(16)5-11(14)17)18-7-9-2-3-13-15(4-9)21-8-20-13/h2-6,18H,7-8,17H2,1H3
InChIKeyYPGLCDAFRARWDT-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.76
Rot. Bonds4

About 1-N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-methoxybenzene-1,4-diamine

1-N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-methoxybenzene-1,4-diamine (PubChem CID 107259189) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is 1-N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-methoxybenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-methoxybenzene-1,4-diamine
PubChem CID107259189
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC Name1-N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-methoxybenzene-1,4-diamine
SMILESCOc1cc(NCc2ccc3c(c2)OCO3)c(F)cc1N
InChIInChI=1S/C15H15FN2O3/c1-19-14-6-12(10(16)5-11(14)17)18-7-9-2-3-13-15(4-9)21-8-20-13/h2-6,18H,7-8,17H2,1H3
InChIKeyYPGLCDAFRARWDT-UHFFFAOYSA-N
XLogP2.76
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-methoxybenzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-methoxybenzene-1,4-diamine?
The IUPAC name of 1-N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-methoxybenzene-1,4-diamine (CID 107259189) is 1-N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-methoxybenzene-1,4-diamine.
What is the SMILES notation for 1-N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-methoxybenzene-1,4-diamine?
The canonical SMILES for 1-N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-methoxybenzene-1,4-diamine is COc1cc(NCc2ccc3c(c2)OCO3)c(F)cc1N.
What is the InChIKey of 1-N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-methoxybenzene-1,4-diamine?
The InChIKey is YPGLCDAFRARWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3/c1-19-14-6-12(10(16)5-11(14)17)18-7-9-2-3-13-15(4-9)21-8-20-13/h2-6,18H,7-8,17H2,1H3.
What are the key properties of 1-N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-methoxybenzene-1,4-diamine?
1-N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-methoxybenzene-1,4-diamine has a molecular weight of 290.29 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-methoxybenzene-1,4-diamine is sourced from PubChem (CID 107259189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).