1-(3-aminopropoxy)-4-chlorobenzene

• ChemBase ID: 31151
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: c1(Cl)ccc(cc1)OCCCN
• Canonical SMILES: NCCCOc1ccc(cc1)Cl
• InChI: InChI=1S/C9H12ClNO/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,6-7,11H2
• InChIKey: MCLOWWAMHNUYTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropoxy)-4-chlorobenzene
• IUPAC Traditional name: 1-(3-aminopropoxy)-4-chlorobenzene
• Synonyms: 3-(4-Chloro-phenoxy)-propylamine

Database IDs

• CAS Number: 50911-60-9
• MDL Number: MFCD06213576
• PubChem SID: 160994458
• PubChem CID: 6484654

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3337291
• LogD (pH = 7.4): -0.73534757
• Log P: 1.6825951
• Molar Refractivity: 50.1412 cm^3
• Polarizability: 19.910389 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false