2-(3-methylphenoxy)cyclohexan-1-amine hydrochloride

• ChemBase ID: 241355
• Molecular Formular: C13H20ClNO
• Molecular Mass: 241.757
• Monoisotopic Mass: 241.12334195
• SMILES: O(C1C(N)CCCC1)c1cc(ccc1)C.Cl
• Canonical SMILES: NC1CCCCC1Oc1cccc(c1)C.Cl
• InChI: InChI=1S/C13H19NO.ClH/c1-10-5-4-6-11(9-10)15-13-8-3-2-7-12(13)14;/h4-6,9,12-13H,2-3,7-8,14H2,1H3;1H
• InChIKey: DHDDIBNBUHINFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenoxy)cyclohexan-1-amine hydrochloride
• IUPAC Traditional name: 2-(3-methylphenoxy)cyclohexan-1-amine hydrochloride
• Synonyms: 2-(3-methylphenoxy)cyclohexan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22421861
• PubChem SID: 164297265
• PubChem CID: 71756770

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.051560774
• LogD (pH = 7.4): 0.79650587
• Log P: 2.946481
• Molar Refractivity: 61.5956 cm^3
• Polarizability: 24.637407 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 3.163

Product Information

• Purity: 95%