[(2E)-3-iodoprop-2-en-1-yl](naphthalen-1-ylmethyl)amine

• ChemBase ID: 171695
• Molecular Formular: C14H14IN
• Molecular Mass: 323.17213
• Monoisotopic Mass: 323.01709745
• SMILES: c12c(cccc1CNC/C=C/I)cccc2
• Canonical SMILES: I/C=C/CNCc1cccc2c1cccc2
• InChI: InChI=1S/C14H14IN/c15-9-4-10-16-11-13-7-3-6-12-5-1-2-8-14(12)13/h1-9,16H,10-11H2/b9-4+
• InChIKey: SQDOINGZYLZAOT-RUDMXATFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2E)-3-iodoprop-2-en-1-yl](naphthalen-1-ylmethyl)amine
• IUPAC Traditional name: [(2E)-3-iodoprop-2-en-1-yl](naphthalen-1-ylmethyl)amine
• Synonyms: N-(3-Iodo-2-propen-1-yl)-1-naphthalenemethanamine; 3-Iodopropylene-1-naphthalene Methyl Amine

Database IDs

• CAS Number: 1076198-32-7
• PubChem SID: 164227605
• PubChem CID: 29982374

CALCULATED PROPERTIES

• Log P: 3.8177135
• Molar Refractivity: 78.3716 cm^3
• Polarizability: 31.239044 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1914115
• LogD (pH = 7.4): 2.9157906

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Yellow Oil