1-(methylamino)-4-phenylcyclohexane-1-carboxylic acid

• ChemBase ID: 237230
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: C1(C(=O)O)(CCC(CC1)c1ccccc1)NC
• Canonical SMILES: CNC1(CCC(CC1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C14H19NO2/c1-15-14(13(16)17)9-7-12(8-10-14)11-5-3-2-4-6-11/h2-6,12,15H,7-10H2,1H3,(H,16,17)
• InChIKey: OKVMRBSCEJJLIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methylamino)-4-phenylcyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(methylamino)-4-phenylcyclohexane-1-carboxylic acid
• Synonyms: 1-(methylamino)-4-phenylcyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD12047765
• PubChem SID: 164293140
• PubChem CID: 43753577

CALCULATED PROPERTIES

• Acid pKa: 2.1744697
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.26176617
• LogD (pH = 7.4): 0.26176056
• Log P: 0.26187786
• Molar Refractivity: 66.4756 cm^3
• Polarizability: 26.289919 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.025

Product Information

• Purity: 95%