3-(aminomethyl)cyclohexan-1-ol

• ChemBase ID: 265517
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: C1C(O)CCCC1CN
• Canonical SMILES: NCC1CCCC(C1)O
• InChI: InChI=1S/C7H15NO/c8-5-6-2-1-3-7(9)4-6/h6-7,9H,1-5,8H2
• InChIKey: WFTIZANRIDXCBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)cyclohexan-1-ol
• IUPAC Traditional name: 3-(aminomethyl)cyclohexan-1-ol
• Synonyms: 3-(aminomethyl)cyclohexan-1-ol

Database IDs

• MDL Number: MFCD07786652
• PubChem SID: 164321427
• PubChem CID: 23009844

CALCULATED PROPERTIES

• Acid pKa: 15.250861
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.9134598
• LogD (pH = 7.4): -2.300974
• Log P: 0.10210588
• Molar Refractivity: 37.3333 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): -0.101

Product Information

• Purity: 95%