1-(2-aminopropoxy)-4-chlorobenzene

• ChemBase ID: 31150
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: O(c1ccc(Cl)cc1)CC(N)C
• Canonical SMILES: CC(COc1ccc(cc1)Cl)N
• InChI: InChI=1S/C9H12ClNO/c1-7(11)6-12-9-4-2-8(10)3-5-9/h2-5,7H,6,11H2,1H3
• InChIKey: ABUVVMITUVCSDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminopropoxy)-4-chlorobenzene
• IUPAC Traditional name: 1-(2-aminopropoxy)-4-chlorobenzene
• Synonyms: 2-(4-Chloro-phenoxy)-1-methyl-ethylamine

Database IDs

• MDL Number: MFCD07801176
• PubChem SID: 160994457
• PubChem CID: 6484653

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.95117486
• LogD (pH = 7.4): -0.032399155
• Log P: 2.0392106
• Molar Refractivity: 49.6946 cm^3
• Polarizability: 19.910355 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false