4-[(methylamino)methyl]phenol hydrochloride

• ChemBase ID: 33371
• Molecular Formular: C8H12ClNO
• Molecular Mass: 173.63998
• Monoisotopic Mass: 173.06074169
• SMILES: c1(ccc(cc1)CNC)O.Cl
• Canonical SMILES: CNCc1ccc(cc1)O.Cl
• InChI: InChI=1S/C8H11NO.ClH/c1-9-6-7-2-4-8(10)5-3-7;/h2-5,9-10H,6H2,1H3;1H
• InChIKey: HNEULFDTSLKYAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(methylamino)methyl]phenol hydrochloride
• IUPAC Traditional name: 4-[(methylamino)methyl]phenol hydrochloride
• Synonyms: 4-[(Methylamino)methyl]phenol hydrochloride

Database IDs

• MDL Number: MFCD11696453
• PubChem SID: 160996678
• PubChem CID: 44118465

CALCULATED PROPERTIES

• Acid pKa: 9.041959
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9491836
• LogD (pH = 7.4): -0.8835924
• Log P: 0.4422831
• Molar Refractivity: 41.2869 cm^3
• Polarizability: 16.146841 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false