1-(aminomethyl)cyclohexan-1-ol

• ChemBase ID: 266993
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: C1(O)(CN)CCCCC1
• Canonical SMILES: NCC1(O)CCCCC1
• InChI: InChI=1S/C7H15NO/c8-6-7(9)4-2-1-3-5-7/h9H,1-6,8H2
• InChIKey: XUSXTHMTOSFZII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(aminomethyl)cyclohexan-1-ol
• IUPAC Traditional name: 1-(aminomethyl)cyclohexan-1-ol
• Synonyms: 1-(aminomethyl)cyclohexan-1-ol

Database IDs

• MDL Number: MFCD06213680
• PubChem SID: 164322903
• PubChem CID: 77614

CALCULATED PROPERTIES

• Acid pKa: 14.429648
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5930195
• LogD (pH = 7.4): -1.7706718
• Log P: 0.40747836
• Molar Refractivity: 37.1149 cm^3
• Polarizability: 15.038956 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.726

Product Information

• Purity: 95%