2-methyl-4-propoxyaniline

• ChemBase ID: 20495
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1(c(ccc(c1)OCCC)N)C
• Canonical SMILES: CCCOc1ccc(c(c1)C)N
• InChI: InChI=1S/C10H15NO/c1-3-6-12-9-4-5-10(11)8(2)7-9/h4-5,7H,3,6,11H2,1-2H3
• InChIKey: NATPSDRPRXUTKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-propoxyaniline
• IUPAC Traditional name: 2-methyl-4-propoxyaniline
• Synonyms: 2-Methyl-4-propoxyaniline

Database IDs

• MDL Number: MFCD08688374
• PubChem SID: 160983802
• PubChem CID: 16789341

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2549067
• LogD (pH = 7.4): 2.3775856
• Log P: 2.3794003
• Molar Refractivity: 51.5354 cm^3
• Polarizability: 19.439947 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 2.511

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%