1-(aminomethyl)-3,3-dimethylcyclohexan-1-ol

• ChemBase ID: 52745
• Molecular Formular: C9H19NO
• Molecular Mass: 157.25326
• Monoisotopic Mass: 157.14666423
• SMILES: C1C(CCCC1(CN)O)(C)C
• Canonical SMILES: NCC1(O)CCCC(C1)(C)C
• InChI: InChI=1S/C9H19NO/c1-8(2)4-3-5-9(11,6-8)7-10/h11H,3-7,10H2,1-2H3
• InChIKey: MLZLVMCHKUSCQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(aminomethyl)-3,3-dimethylcyclohexan-1-ol
• IUPAC Traditional name: 1-(aminomethyl)-3,3-dimethylcyclohexan-1-ol
• Synonyms: 1-(Aminomethyl)-3,3-dimethylcyclohexanol

Database IDs

• CAS Number: 911099-61-1
• MDL Number: MFCD14708218
• PubChem SID: 162057508
• PubChem CID: 46835727

CALCULATED PROPERTIES

• Acid pKa: 14.412529
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0059073
• LogD (pH = 7.4): -1.1830624
• Log P: 0.99454457
• Molar Refractivity: 46.1386 cm^3
• Polarizability: 18.725828 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%