N-(2H-1,3-benzodioxol-5-ylmethyl)aniline

• ChemBase ID: 271041
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: c12c(OCO1)ccc(c2)CNc1ccccc1
• Canonical SMILES: c1ccc(cc1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H13NO2/c1-2-4-12(5-3-1)15-9-11-6-7-13-14(8-11)17-10-16-13/h1-8,15H,9-10H2
• InChIKey: YFPTUQPYCPKYRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)aniline
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)aniline
• Synonyms: N-(2H-1,3-benzodioxol-5-ylmethyl)aniline

Database IDs

• MDL Number: MFCD01468475
• PubChem SID: 164326951
• PubChem CID: 408359

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7826061
• LogD (pH = 7.4): 2.7935886
• Log P: 2.7937305
• Molar Refractivity: 66.6313 cm^3
• Polarizability: 25.365664 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 3.054

Product Information

• Purity: 95%