2-amino-4-(butan-2-yl)phenol

• ChemBase ID: 120504
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1(cc(ccc1O)C(CC)C)N
• Canonical SMILES: CCC(c1ccc(c(c1)N)O)C
• InChI: InChI=1S/C10H15NO/c1-3-7(2)8-4-5-10(12)9(11)6-8/h4-7,12H,3,11H2,1-2H3
• InChIKey: XKJRYOAGNVYYIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(butan-2-yl)phenol
• IUPAC Traditional name: 2-amino-4-(sec-butyl)phenol
• Synonyms: 2-amino-4-(sec-butyl)phenol

Database IDs

• PubChem SID: 162214857
• PubChem CID: 100028

CALCULATED PROPERTIES

• Acid pKa: 10.604713
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4648445
• LogD (pH = 7.4): 2.529112
• Log P: 2.5303323
• Molar Refractivity: 51.5311 cm^3
• Polarizability: 19.366272 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true