4-(3-methoxypropoxy)-3-methylaniline

• ChemBase ID: 20351
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: c1(c(ccc(c1)N)OCCCOC)C
• Canonical SMILES: COCCCOc1ccc(cc1C)N
• InChI: InChI=1S/C11H17NO2/c1-9-8-10(12)4-5-11(9)14-7-3-6-13-2/h4-5,8H,3,6-7,12H2,1-2H3
• InChIKey: XCFDANGNWIXHEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methoxypropoxy)-3-methylaniline
• IUPAC Traditional name: 4-(3-methoxypropoxy)-3-methylaniline
• Synonyms: 4-(3-Methoxypropoxy)-3-methylaniline

Database IDs

• MDL Number: MFCD08688110
• PubChem SID: 160983658
• PubChem CID: 26190033

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3129935
• LogD (pH = 7.4): 1.5098563
• Log P: 1.5130543
• Molar Refractivity: 58.1717 cm^3
• Polarizability: 21.965614 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false