4-{ethyl[(4-methoxyphenyl)methyl]amino}but-2-yn-1-ol

• ChemBase ID: 168667
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: OCC#CCN(Cc1ccc(cc1)OC)CC
• Canonical SMILES: CCN(Cc1ccc(cc1)OC)CC#CCO
• InChI: InChI=1S/C14H19NO2/c1-3-15(10-4-5-11-16)12-13-6-8-14(17-2)9-7-13/h6-9,16H,3,10-12H2,1-2H3
• InChIKey: ZBWGWOJBMMIYJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{ethyl[(4-methoxyphenyl)methyl]amino}but-2-yn-1-ol
• IUPAC Traditional name: 4-{ethyl[(4-methoxyphenyl)methyl]amino}but-2-yn-1-ol
• Synonyms: 4-[Ethyl[(4-methoxyphenyl)methyl]amino]-2-butyn-1-ol; 4-[N-Ethyl-(4-methoxyphenyl)methylamino]-2-butynyl-1-ol

Database IDs

• CAS Number: 181647-06-3
• PubChem SID: 162262799
• PubChem CID: 4248190

CALCULATED PROPERTIES

• Acid pKa: 14.289537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.38189793
• LogD (pH = 7.4): 1.3494664
• Log P: 1.8975213
• Molar Refractivity: 70.6682 cm^3
• Polarizability: 26.78487 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Toluene
• Apperance: Light Brown Oil