2-methyl-5-(morpholin-4-ylmethyl)aniline

• ChemBase ID: 277338
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N1(Cc2cc(c(cc2)C)N)CCOCC1
• Canonical SMILES: Cc1ccc(cc1N)CN1CCOCC1
• InChI: InChI=1S/C12H18N2O/c1-10-2-3-11(8-12(10)13)9-14-4-6-15-7-5-14/h2-3,8H,4-7,9,13H2,1H3
• InChIKey: NPVCQTRILTZRCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(morpholin-4-ylmethyl)aniline
• IUPAC Traditional name: 2-methyl-5-(morpholin-4-ylmethyl)aniline
• Synonyms: 2-methyl-5-(morpholin-4-ylmethyl)aniline

Database IDs

• MDL Number: MFCD10021456
• PubChem SID: 164333248
• PubChem CID: 28596875

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29938954
• LogD (pH = 7.4): 1.1775662
• Log P: 1.3806375
• Molar Refractivity: 63.4168 cm^3
• Polarizability: 23.931957 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 1.111

Product Information

• Purity: 95%