4-[3-(dimethylamino)propoxy]-3-fluoroaniline

• ChemBase ID: 20417
• Molecular Formular: C11H17FN2O
• Molecular Mass: 212.2638832
• Monoisotopic Mass: 212.13249139
• SMILES: c1(cc(N)ccc1OCCCN(C)C)F
• Canonical SMILES: CN(CCCOc1ccc(cc1F)N)C
• InChI: InChI=1S/C11H17FN2O/c1-14(2)6-3-7-15-11-5-4-9(13)8-10(11)12/h4-5,8H,3,6-7,13H2,1-2H3
• InChIKey: TZMBJCIZFGGBDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(dimethylamino)propoxy]-3-fluoroaniline
• IUPAC Traditional name: 4-[3-(dimethylamino)propoxy]-3-fluoroaniline
• Synonyms: N-[3-(4-Amino-2-fluorophenoxy)propyl]-N,N-dimethylamine

Database IDs

• CAS Number: 221199-31-1
• MDL Number: MFCD08686806
• PubChem SID: 160983724
• PubChem CID: 26190135

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1163454
• LogD (pH = 7.4): -0.6452053
• Log P: 1.2079548
• Molar Refractivity: 60.3225 cm^3
• Polarizability: 22.537607 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false