3-chloro-4-(2,3-dihydro-1H-indol-1-yl)aniline

• ChemBase ID: 47756
• Molecular Formular: C14H13ClN2
• Molecular Mass: 244.71942
• Monoisotopic Mass: 244.07672611
• SMILES: N1(c2c(cc(cc2)N)Cl)c2c(CC1)cccc2
• Canonical SMILES: Nc1ccc(c(c1)Cl)N1CCc2c1cccc2
• InChI: InChI=1S/C14H13ClN2/c15-12-9-11(16)5-6-14(12)17-8-7-10-3-1-2-4-13(10)17/h1-6,9H,7-8,16H2
• InChIKey: ZHEGRGSZTIGISN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(2,3-dihydro-1H-indol-1-yl)aniline
• IUPAC Traditional name: 3-chloro-4-(2,3-dihydroindol-1-yl)aniline
• Synonyms: 3-Chloro-4-(2,3-dihydro-1H-indol-1-yl)aniline

Database IDs

• MDL Number: MFCD08699353
• PubChem SID: 162052519
• PubChem CID: 19626954

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4054093
• LogD (pH = 7.4): 3.451238
• Log P: 3.451855
• Molar Refractivity: 72.2557 cm^3
• Polarizability: 26.942749 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false