4-[3-(dimethylamino)propoxy]-2-methylaniline

• ChemBase ID: 265413
• Molecular Formular: C12H20N2O
• Molecular Mass: 208.3
• Monoisotopic Mass: 208.15756327
• SMILES: c1(c(ccc(c1)OCCCN(C)C)N)C
• Canonical SMILES: CN(CCCOc1ccc(c(c1)C)N)C
• InChI: InChI=1S/C12H20N2O/c1-10-9-11(5-6-12(10)13)15-8-4-7-14(2)3/h5-6,9H,4,7-8,13H2,1-3H3
• InChIKey: ZOFALDSUPNCABI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(dimethylamino)propoxy]-2-methylaniline
• IUPAC Traditional name: 4-[3-(dimethylamino)propoxy]-2-methylaniline
• Synonyms: 4-[3-(dimethylamino)propoxy]-2-methylaniline

Database IDs

• MDL Number: MFCD08686831
• PubChem SID: 164321323
• PubChem CID: 10353023

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.827325
• LogD (pH = 7.4): -0.27565697
• Log P: 1.5786742
• Molar Refractivity: 65.1473 cm^3
• Polarizability: 24.65352 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.902

Product Information

• Purity: 95%