1-(aminomethyl)-3-ethylcyclohexan-1-ol

• ChemBase ID: 247001
• Molecular Formular: C9H19NO
• Molecular Mass: 157.25326
• Monoisotopic Mass: 157.14666423
• SMILES: C1(CC(CCC1)CC)(O)CN
• Canonical SMILES: CCC1CCCC(C1)(O)CN
• InChI: InChI=1S/C9H19NO/c1-2-8-4-3-5-9(11,6-8)7-10/h8,11H,2-7,10H2,1H3
• InChIKey: JGBZVFRUGAMIFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20306619
• PubChem SID: 164302911
• PubChem CID: 64243228

CALCULATED PROPERTIES

• Acid pKa: 14.420615
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8614085
• LogD (pH = 7.4): -1.038809
• Log P: 1.1390661
• Molar Refractivity: 46.2645 cm^3
• Polarizability: 18.725828 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.774

Product Information

• Purity: 95%