4-(butan-2-yl)-2-[(dimethylamino)methyl]phenol

• ChemBase ID: 43049
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: c1(cc(ccc1O)C(CC)C)CN(C)C
• Canonical SMILES: CCC(c1ccc(c(c1)CN(C)C)O)C
• InChI: InChI=1S/C13H21NO/c1-5-10(2)11-6-7-13(15)12(8-11)9-14(3)4/h6-8,10,15H,5,9H2,1-4H3
• InChIKey: XVRNWBQOSSXSAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(butan-2-yl)-2-[(dimethylamino)methyl]phenol
• IUPAC Traditional name: 2-[(dimethylamino)methyl]-4-(sec-butyl)phenol
• Synonyms: 4-(sec-Butyl)-2-[(dimethylamino)methyl]benzenol

Database IDs

• MDL Number: MFCD11100201
• PubChem SID: 162047812
• PubChem CID: 20269259

CALCULATED PROPERTIES

• Acid pKa: 8.4884405
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.054808527
• LogD (pH = 7.4): 1.576542
• Log P: 2.5099838
• Molar Refractivity: 65.3734 cm^3
• Polarizability: 25.295027 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82 - 86 °C @ 0.05mm Hg

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >90%