3-{[2-(aminomethyl)phenyl]methyl}-1,3-diazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 271304
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: N1(C(=O)NC2(C1=O)CCCCC2)Cc1c(CN)cccc1
• Canonical SMILES: NCc1ccccc1CN1C(=O)NC2(C1=O)CCCCC2
• InChI: InChI=1S/C16H21N3O2/c17-10-12-6-2-3-7-13(12)11-19-14(20)16(18-15(19)21)8-4-1-5-9-16/h2-3,6-7H,1,4-5,8-11,17H2,(H,18,21)
• InChIKey: IZYWBJVSGJJGGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(aminomethyl)phenyl]methyl}-1,3-diazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-{[2-(aminomethyl)phenyl]methyl}-1,3-diazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-{[2-(aminomethyl)phenyl]methyl}-1,3-diazaspiro[4.5]decane-2,4-dione

Database IDs

• MDL Number: MFCD09813223
• PubChem SID: 164327214
• PubChem CID: 20119133

CALCULATED PROPERTIES

• Acid pKa: 11.709222
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2833935
• LogD (pH = 7.4): -0.062340256
• Log P: 1.6511148
• Molar Refractivity: 80.0828 cm^3
• Polarizability: 31.223766 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 1.596

Product Information

• Purity: 95%