3-(4-amino-3,5-diethylphenyl)propan-1-ol

• ChemBase ID: 160011
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: c1c(c(c(cc1CCCO)CC)N)CC
• Canonical SMILES: OCCCc1cc(CC)c(c(c1)CC)N
• InChI: InChI=1S/C13H21NO/c1-3-11-8-10(6-5-7-15)9-12(4-2)13(11)14/h8-9,15H,3-7,14H2,1-2H3
• InChIKey: JEAUOADZGGZCFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-amino-3,5-diethylphenyl)propan-1-ol
• IUPAC Traditional name: 3-(4-amino-3,5-diethylphenyl)propan-1-ol
• Synonyms: 4-Amino-3,5-diethyl-benzenepropanol; 3-(4-Amino-3,5-diethylphenyl)propan-1-ol

Database IDs

• CAS Number: 1076198-78-1
• PubChem SID: 162254146
• PubChem CID: 29971521

CALCULATED PROPERTIES

• Acid pKa: 15.963386
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9984517
• LogD (pH = 7.4): 3.0258195
• Log P: 3.02618
• Molar Refractivity: 66.2147 cm^3
• Polarizability: 24.757332 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichlormethane; Ethyl Acetate; Methanol
• Apperance: Yellow Solid