[(1R,3r,5S)-3-(aminomethyl)-5-(hydroxymethyl)cyclohexyl]methanol hydrochloride

• ChemBase ID: 209575
• Molecular Formular: C9H20ClNO2
• Molecular Mass: 209.7136
• Monoisotopic Mass: 209.11825657
• SMILES: [C@@H]1(C[C@H](C[C@H](C1)CO)CO)CN.Cl
• Canonical SMILES: NC[C@@H]1C[C@H](CO)C[C@@H](C1)CO.Cl
• InChI: InChI=1S/C9H19NO2.ClH/c10-4-7-1-8(5-11)3-9(2-7)6-12;/h7-9,11-12H,1-6,10H2;1H/t7-,8+,9-
• InChIKey: VIPFADFMBMYSBC-HGOFDQBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,3r,5S)-3-(aminomethyl)-5-(hydroxymethyl)cyclohexyl]methanol hydrochloride
• IUPAC Traditional name: [(1R,3r,5S)-3-(aminomethyl)-5-(hydroxymethyl)cyclohexyl]methanol hydrochloride

Database IDs

• PubChem SID: 164265485
• PubChem CID: 15574160

CALCULATED PROPERTIES

• Acid pKa: 17.626879
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.6788628
• LogD (pH = 7.4): -3.2675369
• Log P: -0.65458715
• Molar Refractivity: 48.4644 cm^3
• Polarizability: 19.344717 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds