[3-(cyclohexyloxy)phenyl]methanamine hydrochloride

• ChemBase ID: 274035
• Molecular Formular: C13H20ClNO
• Molecular Mass: 241.757
• Monoisotopic Mass: 241.12334195
• SMILES: c1(OC2CCCCC2)cc(CN)ccc1.Cl
• Canonical SMILES: NCc1cccc(c1)OC1CCCCC1.Cl
• InChI: InChI=1S/C13H19NO.ClH/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12;/h4-5,8-9,12H,1-3,6-7,10,14H2;1H
• InChIKey: HAIVBVQXSJMNSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(cyclohexyloxy)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [3-(cyclohexyloxy)phenyl]methanamine hydrochloride
• Synonyms: [3-(cyclohexyloxy)phenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD18785602
• PubChem SID: 164329945
• PubChem CID: 53524305

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.23979215
• LogD (pH = 7.4): 0.7549712
• Log P: 2.7406135
• Molar Refractivity: 62.0088 cm^3
• Polarizability: 24.712194 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 3.044

Product Information

• Purity: 95%