4-(aminomethyl)-4-phenylcyclohexan-1-ol

• ChemBase ID: 811747
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: C1(CCC(CC1)(c1ccccc1)CN)O
• Canonical SMILES: NCC1(CCC(CC1)O)c1ccccc1
• InChI: InChI=1S/C13H19NO/c14-10-13(8-6-12(15)7-9-13)11-4-2-1-3-5-11/h1-5,12,15H,6-10,14H2
• InChIKey: MHJFMILGCWFNPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-4-phenylcyclohexan-1-ol
• IUPAC Traditional name: 4-(aminomethyl)-4-phenylcyclohexan-1-ol
• Synonyms: 4-(AMINOMETHYL)-4-PHENYLCYCLOHEXANOL

Database IDs

• CAS Number: 37436-03-6

CALCULATED PROPERTIES

• Acid pKa: 15.25892
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3721944
• LogD (pH = 7.4): -0.4189328
• Log P: 1.6139107
• Molar Refractivity: 61.8264 cm^3
• Polarizability: 24.57617 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%