[(2E)-3-phenylprop-2-en-1-yl]bis(propan-2-yl)amine

• ChemBase ID: 162333
• Molecular Formular: C15H23N
• Molecular Mass: 217.34982
• Monoisotopic Mass: 217.18304974
• SMILES: c1cccc(c1)/C=C/CN(C(C)C)C(C)C
• Canonical SMILES: CC(N(C(C)C)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C15H23N/c1-13(2)16(14(3)4)12-8-11-15-9-6-5-7-10-15/h5-11,13-14H,12H2,1-4H3/b11-8+
• InChIKey: QOHVOTFSKSSADY-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2E)-3-phenylprop-2-en-1-yl]bis(propan-2-yl)amine
• IUPAC Traditional name: diisopropyl[(2E)-3-phenylprop-2-en-1-yl]amine
• Synonyms: N,N-Bis(1-methylethyl)-3-phenyl-2-propen-1-amine; N,N-Diisopropyl-3-phenyl-2-propenamine; N,N-Bisisopropyl-3-phenyl-2-propenamine

Database IDs

• CAS Number: 87462-12-2
• PubChem SID: 162256468
• PubChem CID: 13595928

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6277773
• LogD (pH = 7.4): 1.6590371
• Log P: 4.0713243
• Molar Refractivity: 73.2541 cm^3
• Polarizability: 28.378601 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Oil