1-[(1-aminopropan-2-yl)oxy]-4-chlorobenzene

• ChemBase ID: 284307
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: O(c1ccc(Cl)cc1)C(CN)C
• Canonical SMILES: NCC(Oc1ccc(cc1)Cl)C
• InChI: InChI=1S/C9H12ClNO/c1-7(6-11)12-9-4-2-8(10)3-5-9/h2-5,7H,6,11H2,1H3
• InChIKey: UCZNOIBVNALPSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-aminopropan-2-yl)oxy]-4-chlorobenzene; 2-(4-chlorophenoxy)propan-1-amine
• IUPAC Traditional name: 1-[(1-aminopropan-2-yl)oxy]-4-chlorobenzene; 2-(4-chlorophenoxy)propan-1-amine
• Synonyms: 1-[(1-aminopropan-2-yl)oxy]-4-chlorobenzene; 2-(4-CHLORO-PHENOXY)-PROPYLAMINE

Database IDs

• CAS Number: 171847-70-4
• MDL Number: MFCD07374145
• PubChem SID: 180669838
• PubChem CID: 22688811

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9289414
• LogD (pH = 7.4): 0.14180651
• Log P: 2.0392106
• Molar Refractivity: 49.6946 cm^3
• Polarizability: 19.910265 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.424

Product Information

• Purity: 95%; 98%