1-benzyl-1,9-diazaspiro[5.5]undecane

• ChemBase ID: 63743
• Molecular Formular: C16H24N2
• Molecular Mass: 244.37516
• Monoisotopic Mass: 244.19394878
• SMILES: C12(CCCCN1Cc1ccccc1)CCNCC2
• Canonical SMILES: N1CCC2(CC1)CCCCN2Cc1ccccc1
• InChI: InChI=1S/C16H24N2/c1-2-6-15(7-3-1)14-18-13-5-4-8-16(18)9-11-17-12-10-16/h1-3,6-7,17H,4-5,8-14H2
• InChIKey: QKKQOABRVDBFKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 1-benzyl-1,9-diazaspiro[5.5]undecane
• Synonyms: 1-Benzyl-1,9-diazaspiro[5.5]undecane

Database IDs

• CAS Number: 1100748-68-2
• MDL Number: MFCD12406522
• PubChem SID: 162029482
• PubChem CID: 25212931

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9860343
• LogD (pH = 7.4): -0.4031874
• Log P: 2.3325355
• Molar Refractivity: 76.7887 cm^3
• Polarizability: 30.397919 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: LMS °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95%