5-chloro-2-[3-(dimethylamino)propoxy]aniline

• ChemBase ID: 19645
• Molecular Formular: C11H17ClN2O
• Molecular Mass: 228.71848
• Monoisotopic Mass: 228.10294085
• SMILES: c1(cc(ccc1OCCCN(C)C)Cl)N
• Canonical SMILES: CN(CCCOc1ccc(cc1N)Cl)C
• InChI: InChI=1S/C11H17ClN2O/c1-14(2)6-3-7-15-11-5-4-9(12)8-10(11)13/h4-5,8H,3,6-7,13H2,1-2H3
• InChIKey: CMUFWMVTLAIMBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[3-(dimethylamino)propoxy]aniline
• IUPAC Traditional name: 5-chloro-2-[3-(dimethylamino)propoxy]aniline
• Synonyms: N-[3-(2-Amino-4-chlorophenoxy)propyl]-N,N-dimethylamine

Database IDs

• MDL Number: MFCD08686790
• PubChem SID: 160982952
• PubChem CID: 26189254

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6456268
• LogD (pH = 7.4): -0.1837421
• Log P: 1.6692976
• Molar Refractivity: 64.9109 cm^3
• Polarizability: 24.73768 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