2-phenoxycyclohexan-1-amine hydrochloride

• ChemBase ID: 274208
• Molecular Formular: C12H18ClNO
• Molecular Mass: 227.73042
• Monoisotopic Mass: 227.10769188
• SMILES: O(C1C(N)CCCC1)c1ccccc1.Cl
• Canonical SMILES: NC1CCCCC1Oc1ccccc1.Cl
• InChI: InChI=1S/C12H17NO.ClH/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;/h1-3,6-7,11-12H,4-5,8-9,13H2;1H
• InChIKey: BWEPKBKWBOFCCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxycyclohexan-1-amine hydrochloride
• IUPAC Traditional name: 2-phenoxycyclohexan-1-amine hydrochloride
• Synonyms: 2-phenoxycyclohexan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD18838746
• PubChem SID: 164330118
• PubChem CID: 54593068

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5649822
• LogD (pH = 7.4): 0.28308442
• Log P: 2.4330597
• Molar Refractivity: 56.5544 cm^3
• Polarizability: 22.871063 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 2.664

Product Information

• Purity: 95%