[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methanamine

• ChemBase ID: 270526
• Molecular Formular: C13H20FN3
• Molecular Mass: 237.3164032
• Monoisotopic Mass: 237.16412588
• SMILES: c1(N2CCN(CCC2)C)c(cc(cc1)F)CN
• Canonical SMILES: NCc1cc(F)ccc1N1CCCN(CC1)C
• InChI: InChI=1S/C13H20FN3/c1-16-5-2-6-17(8-7-16)13-4-3-12(14)9-11(13)10-15/h3-4,9H,2,5-8,10,15H2,1H3
• InChIKey: UMNDSYHROMJYFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methanamine
• IUPAC Traditional name: [5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methanamine
• Synonyms: [5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methanamine

Database IDs

• MDL Number: MFCD11640180
• PubChem SID: 164326436
• PubChem CID: 43313866

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.5895367
• LogD (pH = 7.4): -1.4757181
• Log P: 1.2568394
• Molar Refractivity: 70.0919 cm^3
• Polarizability: 26.326818 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.408

Product Information

• Purity: 95%