3-(aminomethyl)-3-phenylcyclobutan-1-one hydrochloride

• ChemBase ID: 276317
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: C1(CC(=O)C1)(c1ccccc1)CN.Cl
• Canonical SMILES: NCC1(CC(=O)C1)c1ccccc1.Cl
• InChI: InChI=1S/C11H13NO.ClH/c12-8-11(6-10(13)7-11)9-4-2-1-3-5-9;/h1-5H,6-8,12H2;1H
• InChIKey: AALDBCDELOCQSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-3-phenylcyclobutan-1-one hydrochloride
• IUPAC Traditional name: 3-(aminomethyl)-3-phenylcyclobutan-1-one hydrochloride
• Synonyms: 3-(aminomethyl)-3-phenylcyclobutan-1-one hydrochloride

Database IDs

• MDL Number: MFCD19382134
• PubChem SID: 164332227
• PubChem CID: 54594128

CALCULATED PROPERTIES

• Acid pKa: 18.321272
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9840362
• LogD (pH = 7.4): -0.7033419
• Log P: 0.93227416
• Molar Refractivity: 51.5963 cm^3
• Polarizability: 20.41415 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.063

Product Information

• Purity: 95%