2-{[butyl(methyl)amino]methyl}-4-fluoroaniline

• ChemBase ID: 49184
• Molecular Formular: C12H19FN2
• Molecular Mass: 210.2910632
• Monoisotopic Mass: 210.15322684
• SMILES: c1(c(ccc(c1)F)N)CN(CCCC)C
• Canonical SMILES: CN(CCCC)Cc1cc(F)ccc1N
• InChI: InChI=1S/C12H19FN2/c1-3-4-7-15(2)9-10-8-11(13)5-6-12(10)14/h5-6,8H,3-4,7,9,14H2,1-2H3
• InChIKey: UURBPYIZMVTAHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[butyl(methyl)amino]methyl}-4-fluoroaniline
• IUPAC Traditional name: 2-{[butyl(methyl)amino]methyl}-4-fluoroaniline
• Synonyms: 2-{[Butyl(methyl)amino]methyl}-4-fluoroaniline

Database IDs

• MDL Number: MFCD12171390
• PubChem SID: 162053947
• PubChem CID: 43443727

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5365447
• LogD (pH = 7.4): 1.1379771
• Log P: 2.5523176
• Molar Refractivity: 63.3911 cm^3
• Polarizability: 23.688501 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false