N-(3-aminopropyl)-4-fluoro-N-methylaniline

• ChemBase ID: 261312
• Molecular Formular: C10H15FN2
• Molecular Mass: 182.2379032
• Monoisotopic Mass: 182.12192671
• SMILES: c1(N(CCCN)C)ccc(cc1)F
• Canonical SMILES: NCCCN(c1ccc(cc1)F)C
• InChI: InChI=1S/C10H15FN2/c1-13(8-2-7-12)10-5-3-9(11)4-6-10/h3-6H,2,7-8,12H2,1H3
• InChIKey: VHTNCIQSNYWDHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-4-fluoro-N-methylaniline
• IUPAC Traditional name: N-(3-aminopropyl)-4-fluoro-N-methylaniline
• Synonyms: N-(3-aminopropyl)-4-fluoro-N-methylaniline

Database IDs

• MDL Number: MFCD10031319
• PubChem SID: 164317222
• PubChem CID: 28772291

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5451244
• LogD (pH = 7.4): -0.8380533
• Log P: 1.4869676
• Molar Refractivity: 53.5182 cm^3
• Polarizability: 20.008745 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298 - 300°C
• Hydrophobicity(logP): 2.324

Product Information

• Purity: 95%