4-amino-1-(2,3-dihydro-1H-indol-1-yl)butan-1-one hydrochloride

• ChemBase ID: 273365
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: N1(c2c(CC1)cccc2)C(=O)CCCN.Cl
• Canonical SMILES: NCCCC(=O)N1CCc2c1cccc2.Cl
• InChI: InChI=1S/C12H16N2O.ClH/c13-8-3-6-12(15)14-9-7-10-4-1-2-5-11(10)14;/h1-2,4-5H,3,6-9,13H2;1H
• InChIKey: NBAKKQKHUUQNBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(2,3-dihydro-1H-indol-1-yl)butan-1-one hydrochloride
• IUPAC Traditional name: 4-amino-1-(2,3-dihydroindol-1-yl)butan-1-one hydrochloride
• Synonyms: 4-amino-1-(2,3-dihydro-1H-indol-1-yl)butan-1-one hydrochloride

Database IDs

• MDL Number: MFCD18785466
• PubChem SID: 164329275
• PubChem CID: 54592817

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3018012
• LogD (pH = 7.4): -1.7416838
• Log P: 0.71645486
• Molar Refractivity: 60.1606 cm^3
• Polarizability: 23.370714 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 1.305

Product Information

• Purity: 95%