2-(aminomethyl)-N-(2-methoxyethyl)aniline

• ChemBase ID: 278066
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: c1(c(NCCOC)cccc1)CN
• Canonical SMILES: COCCNc1ccccc1CN
• InChI: InChI=1S/C10H16N2O/c1-13-7-6-12-10-5-3-2-4-9(10)8-11/h2-5,12H,6-8,11H2,1H3
• InChIKey: KTXMXFRSKGTYCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-N-(2-methoxyethyl)aniline
• IUPAC Traditional name: 2-(aminomethyl)-N-(2-methoxyethyl)aniline
• Synonyms: 2-(aminomethyl)-N-(2-methoxyethyl)aniline

Database IDs

• MDL Number: MFCD16793197
• PubChem SID: 164333976
• PubChem CID: 53621922

CALCULATED PROPERTIES

• Acid pKa: 19.84654
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.400967
• LogD (pH = 7.4): -1.148519
• Log P: 0.5248169
• Molar Refractivity: 55.7687 cm^3
• Polarizability: 21.055132 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.592

Product Information

• Purity: 95%