[3-(cyclobutylmethoxy)phenyl]methanamine

• ChemBase ID: 288979
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: NCc1cccc(OCC2CCC2)c1
• Canonical SMILES: NCc1cccc(c1)OCC1CCC1
• InChI: InChI=1S/C12H17NO/c13-8-11-5-2-6-12(7-11)14-9-10-3-1-4-10/h2,5-7,10H,1,3-4,8-9,13H2
• InChIKey: NRXZOCVWPLPAFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(cyclobutylmethoxy)phenyl]methanamine
• IUPAC Traditional name: [3-(cyclobutylmethoxy)phenyl]methanamine
• Synonyms: (3-(Cyclobutylmethoxy)phenyl)methanamine

Database IDs

• CAS Number: 1061650-69-8
• PubChem SID: 180674510
• PubChem CID: 65457525

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8140968
• LogD (pH = 7.4): 0.17942359
• Log P: 2.166489
• Molar Refractivity: 57.5376 cm^3
• Polarizability: 22.86632 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%