(1-phenylcyclobutyl)methanamine

• ChemBase ID: 30730
• Molecular Formular: C11H15N
• Molecular Mass: 161.2435
• Monoisotopic Mass: 161.12044949
• SMILES: C1(c2ccccc2)(CN)CCC1
• Canonical SMILES: NCC1(CCC1)c1ccccc1
• InChI: InChI=1S/C11H15N/c12-9-11(7-4-8-11)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,12H2
• InChIKey: AUOZFCSMXYBIQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-phenylcyclobutyl)methanamine
• IUPAC Traditional name: (1-phenylcyclobutyl)methanamine
• Synonyms: C-(1-Phenyl-cyclobutyl)-methylamine; (1-phenylcyclobutyl)methylamine

Database IDs

• CAS Number: 91245-59-9
• MDL Number: MFCD06213096
• PubChem SID: 160994037
• PubChem CID: 15611176

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.874625
• LogD (pH = 7.4): 0.078545295
• Log P: 2.111492
• Molar Refractivity: 50.9549 cm^3
• Polarizability: 20.310333 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.426

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%