[4-(aminomethyl)cyclohexyl]methanol

• ChemBase ID: 71471
• Molecular Formular: C8H17NO
• Molecular Mass: 143.22668
• Monoisotopic Mass: 143.13101417
• SMILES: C1CC(CCC1CN)CO
• Canonical SMILES: NCC1CCC(CC1)CO
• InChI: InChI=1S/C8H17NO/c9-5-7-1-3-8(6-10)4-2-7/h7-8,10H,1-6,9H2
• InChIKey: WWDKVICMJWBJKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(aminomethyl)cyclohexyl]methanol
• IUPAC Traditional name: [4-(aminomethyl)cyclohexyl]methanol
• Synonyms: [4-(Aminomethyl)cyclohexyl]methanol

Database IDs

• CAS Number: 17879-23-1
• MDL Number: MFCD14702919
• PubChem SID: 162037057
• PubChem CID: 70631

CALCULATED PROPERTIES

• Acid pKa: 17.643053
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6071708
• LogD (pH = 7.4): -2.196256
• Log P: 0.4171186
• Molar Refractivity: 42.0641 cm^3
• Polarizability: 16.88203 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT