2-(3-aminopropyl)cyclohexan-1-ol

• ChemBase ID: 240553
• Molecular Formular: C9H19NO
• Molecular Mass: 157.25326
• Monoisotopic Mass: 157.14666423
• SMILES: C1(C(CCCN)CCCC1)O
• Canonical SMILES: NCCCC1CCCCC1O
• InChI: InChI=1S/C9H19NO/c10-7-3-5-8-4-1-2-6-9(8)11/h8-9,11H,1-7,10H2
• InChIKey: BJYNTHACALEJGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminopropyl)cyclohexan-1-ol
• IUPAC Traditional name: 2-(3-aminopropyl)cyclohexan-1-ol
• Synonyms: 2-(3-aminopropyl)cyclohexan-1-ol

Database IDs

• MDL Number: MFCD09035102
• PubChem SID: 164296463
• PubChem CID: 23008729

CALCULATED PROPERTIES

• Acid pKa: 18.930092
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0327377
• LogD (pH = 7.4): -1.6127478
• Log P: 0.9912432
• Molar Refractivity: 46.5353 cm^3
• Polarizability: 18.725828 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.957

Product Information

• Purity: 95%