4-[(tert-butylamino)methyl]phenol hydrochloride

• ChemBase ID: 262895
• Molecular Formular: C11H18ClNO
• Molecular Mass: 215.71972
• Monoisotopic Mass: 215.10769188
• SMILES: N(C(C)(C)C)Cc1ccc(cc1)O.Cl
• Canonical SMILES: CC(NCc1ccc(cc1)O)(C)C.Cl
• InChI: InChI=1S/C11H17NO.ClH/c1-11(2,3)12-8-9-4-6-10(13)7-5-9;/h4-7,12-13H,8H2,1-3H3;1H
• InChIKey: JDNFGZYPLQMFBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(tert-butylamino)methyl]phenol hydrochloride
• IUPAC Traditional name: 4-[(tert-butylamino)methyl]phenol hydrochloride
• Synonyms: 4-[(tert-butylamino)methyl]phenol hydrochloride

Database IDs

• MDL Number: MFCD13195916
• PubChem SID: 164318805
• PubChem CID: 45792193

CALCULATED PROPERTIES

• Acid pKa: 9.102575
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.91922843
• LogD (pH = 7.4): -0.02177765
• Log P: 1.4175352
• Molar Refractivity: 55.0925 cm^3
• Polarizability: 21.68472 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.08

Product Information

• Purity: 95%