2-(4-propoxyphenoxy)cyclohexan-1-amine hydrochloride

• ChemBase ID: 276084
• Molecular Formular: C15H24ClNO2
• Molecular Mass: 285.80956
• Monoisotopic Mass: 285.14955669
• SMILES: O(C1C(N)CCCC1)c1ccc(cc1)OCCC.Cl
• Canonical SMILES: CCCOc1ccc(cc1)OC1CCCCC1N.Cl
• InChI: InChI=1S/C15H23NO2.ClH/c1-2-11-17-12-7-9-13(10-8-12)18-15-6-4-3-5-14(15)16;/h7-10,14-15H,2-6,11,16H2,1H3;1H
• InChIKey: ZXKIIIGJWAHGGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-propoxyphenoxy)cyclohexan-1-amine hydrochloride
• IUPAC Traditional name: 2-(4-propoxyphenoxy)cyclohexan-1-amine hydrochloride
• Synonyms: 2-(4-propoxyphenoxy)cyclohexan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD19382036
• PubChem SID: 164331994
• PubChem CID: 54594001

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15667692
• LogD (pH = 7.4): 1.0047436
• Log P: 3.1547189
• Molar Refractivity: 72.2902 cm^3
• Polarizability: 29.057318 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 3.811

Product Information

• Purity: 95%