[1-(2-methoxyphenyl)cyclobutyl]methanamine

• ChemBase ID: 76969
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: NCC1(c2ccccc2OC)CCC1
• Canonical SMILES: NCC1(CCC1)c1ccccc1OC
• InChI: InChI=1S/C12H17NO/c1-14-11-6-3-2-5-10(11)12(9-13)7-4-8-12/h2-3,5-6H,4,7-9,13H2,1H3
• InChIKey: QYBDUMVPPQVMRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-methoxyphenyl)cyclobutyl]methanamine
• IUPAC Traditional name: [1-(2-methoxyphenyl)cyclobutyl]methanamine
• Synonyms: [1-(2-Methoxyphenyl)cyclobutyl]methylamine

Database IDs

• MDL Number: MFCD09261725
• PubChem SID: 162041868
• PubChem CID: 16641705

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0246251
• LogD (pH = 7.4): -0.016596317
• Log P: 1.9538206
• Molar Refractivity: 57.4181 cm^3
• Polarizability: 22.788937 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant