3-methyl-4-(3-phenylpropoxy)aniline

• ChemBase ID: 20338
• Molecular Formular: C16H19NO
• Molecular Mass: 241.32816
• Monoisotopic Mass: 241.14666423
• SMILES: c1(c(ccc(c1)N)OCCCc1ccccc1)C
• Canonical SMILES: Nc1ccc(c(c1)C)OCCCc1ccccc1
• InChI: InChI=1S/C16H19NO/c1-13-12-15(17)9-10-16(13)18-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11,17H2,1H3
• InChIKey: UXCCLBJLEJJJEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(3-phenylpropoxy)aniline
• IUPAC Traditional name: 3-methyl-4-(3-phenylpropoxy)aniline
• Synonyms: 3-Methyl-4-(3-phenylpropoxy)aniline

Database IDs

• MDL Number: MFCD08688349
• PubChem SID: 160983645
• PubChem CID: 26190009

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7380946
• LogD (pH = 7.4): 3.954175
• Log P: 3.957773
• Molar Refractivity: 76.2314 cm^3
• Polarizability: 28.990822 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false