ethyl (2Z)-3-(4-amino-3,5-diethylphenyl)prop-2-enoate

• ChemBase ID: 168395
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: c1(cc(c(c(c1)CC)N)CC)/C=C\C(=O)OCC
• Canonical SMILES: CCOC(=O)/C=C\c1cc(CC)c(c(c1)CC)N
• InChI: InChI=1S/C15H21NO2/c1-4-12-9-11(7-8-14(17)18-6-3)10-13(5-2)15(12)16/h7-10H,4-6,16H2,1-3H3/b8-7-
• InChIKey: BYEZHOYFNCKPCQ-FPLPWBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-3-(4-amino-3,5-diethylphenyl)prop-2-enoate
• IUPAC Traditional name: ethyl (2Z)-3-(4-amino-3,5-diethylphenyl)prop-2-enoate
• Synonyms: 3-(4-Amino-3,5-diethylphenyl)-2-propenoic Acid Ethyl Ester; Ethyl 3-(4-Amino-3,5-diethylphenyl)acrylate

Database IDs

• CAS Number: 1076200-10-6
• PubChem SID: 162262527
• PubChem CID: 29979662

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9543767
• LogD (pH = 7.4): 3.959115
• Log P: 3.9591758
• Molar Refractivity: 76.5624 cm^3
• Polarizability: 28.484005 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichlormethane; Ethyl Acetate; Methanol
• Apperance: Brown Oil