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

• ChemBase ID: 262259
• Molecular Formular: C10H15FN2
• Molecular Mass: 182.2379032
• Monoisotopic Mass: 182.12192671
• SMILES: c1(cc(F)ccc1)N(CCCN)C
• Canonical SMILES: NCCCN(c1cccc(c1)F)C
• InChI: InChI=1S/C10H15FN2/c1-13(7-3-6-12)10-5-2-4-9(11)8-10/h2,4-5,8H,3,6-7,12H2,1H3
• InChIKey: NTMBCZNLOZGZSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10031318
• PubChem SID: 164318169
• PubChem CID: 28772289

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5251132
• LogD (pH = 7.4): -0.83779466
• Log P: 1.4869676
• Molar Refractivity: 53.5182 cm^3
• Polarizability: 20.008905 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.324

Product Information

• Purity: 95%