(2-aminopropoxy)benzene hydrochloride

• ChemBase ID: 260913
• Molecular Formular: C9H14ClNO
• Molecular Mass: 187.66656
• Monoisotopic Mass: 187.07639175
• SMILES: O(c1ccccc1)CC(N)C.Cl
• Canonical SMILES: CC(COc1ccccc1)N.Cl
• InChI: InChI=1S/C9H13NO.ClH/c1-8(10)7-11-9-5-3-2-4-6-9;/h2-6,8H,7,10H2,1H3;1H
• InChIKey: PJLPIMLERDDFLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminopropoxy)benzene hydrochloride
• IUPAC Traditional name: (2-aminopropoxy)benzene hydrochloride
• Synonyms: (2-aminopropoxy)benzene hydrochloride

Database IDs

• MDL Number: MFCD08063781
• PubChem SID: 164316823
• PubChem CID: 45791653

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5552195
• LogD (pH = 7.4): -0.63644385
• Log P: 1.4351658
• Molar Refractivity: 44.8898 cm^3
• Polarizability: 18.071516 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 1.571

Product Information

• Purity: 95%