diethyl[(3-iodophenyl)methyl]amine

• ChemBase ID: 88009
• Molecular Formular: C11H16IN
• Molecular Mass: 289.15591
• Monoisotopic Mass: 289.03274752
• SMILES: N(Cc1cc(ccc1)I)(CC)CC
• Canonical SMILES: CCN(Cc1cccc(c1)I)CC
• InChI: InChI=1S/C11H16IN/c1-3-13(4-2)9-10-6-5-7-11(12)8-10/h5-8H,3-4,9H2,1-2H3
• InChIKey: JZRQSEGXSURRRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl[(3-iodophenyl)methyl]amine
• IUPAC Traditional name: diethyl[(3-iodophenyl)methyl]amine
• Synonyms: N,N-Diethyl-N-(3-iodobenzyl)amine

Database IDs

• MDL Number: MFCD06797852
• PubChem SID: 162075049
• PubChem CID: 17978742

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.22572349
• LogD (pH = 7.4): 1.6422678
• Log P: 3.557203
• Molar Refractivity: 67.4604 cm^3
• Polarizability: 26.04592 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true