[(1-aminopropan-2-yl)oxy]benzene hydrochloride

• ChemBase ID: 76210
• Molecular Formular: C9H14ClNO
• Molecular Mass: 187.66656
• Monoisotopic Mass: 187.07639175
• SMILES: O(c1ccccc1)C(C)CN.Cl
• Canonical SMILES: NCC(Oc1ccccc1)C.Cl
• InChI: InChI=1S/C9H13NO.ClH/c1-8(7-10)11-9-5-3-2-4-6-9;/h2-6,8H,7,10H2,1H3;1H
• InChIKey: CGOBBGUREQJPPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-aminopropan-2-yl)oxy]benzene hydrochloride
• IUPAC Traditional name: [(1-aminopropan-2-yl)oxy]benzene hydrochloride
• Synonyms: [(1-aminopropan-2-yl)oxy]benzene hydrochloride; 2-Phenoxypropylamine hydrochloride

Database IDs

• MDL Number: MFCD07781046
• PubChem SID: 162041118
• PubChem CID: 24212021

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.532986
• LogD (pH = 7.4): -0.46223816
• Log P: 1.4351658
• Molar Refractivity: 44.8898 cm^3
• Polarizability: 18.071362 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 1.571

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%