[4-(azetidine-1-carbonyl)phenyl]methanamine

• ChemBase ID: 279584
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: C(=O)(N1CCC1)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)C(=O)N1CCC1
• InChI: InChI=1S/C11H14N2O/c12-8-9-2-4-10(5-3-9)11(14)13-6-1-7-13/h2-5H,1,6-8,12H2
• InChIKey: BEHJTKLUXOJBTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(azetidine-1-carbonyl)phenyl]methanamine
• IUPAC Traditional name: [4-(azetidine-1-carbonyl)phenyl]methanamine
• Synonyms: 1-[4-(azetidin-1-ylcarbonyl)phenyl]methanamine

Database IDs

• MDL Number: MFCD08444577
• PubChem SID: 164335494
• PubChem CID: 16228059

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6893868
• LogD (pH = 7.4): -1.6580633
• Log P: 0.2854415
• Molar Refractivity: 56.2996 cm^3
• Polarizability: 21.317055 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.366

Product Information

• Purity: 95%