4-(aminomethyl)-2,6-dimethylphenol

• ChemBase ID: 258699
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: c1(c(cc(cc1C)CN)C)O
• Canonical SMILES: NCc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C9H13NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,5,10H2,1-2H3
• InChIKey: YZNPLEYSBNPOLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-2,6-dimethylphenol
• IUPAC Traditional name: 4-(aminomethyl)-2,6-dimethylphenol
• Synonyms: 4-(aminomethyl)-2,6-dimethylphenol

Database IDs

• CAS Number: 876-15-3
• MDL Number: MFCD00219919
• PubChem SID: 164314609
• PubChem CID: 13668737

CALCULATED PROPERTIES

• Acid pKa: 10.315678
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1741878
• LogD (pH = 7.4): -0.31119198
• Log P: 1.4751338
• Molar Refractivity: 46.5947 cm^3
• Polarizability: 17.835604 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.325

Product Information

• Purity: 95%