3-(2-methylphenyl)oxetan-3-amine hydrochloride

• ChemBase ID: 88513
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: O1CC(c2ccccc2C)(C1)N.Cl
• Canonical SMILES: Cc1ccccc1C1(N)COC1.Cl
• InChI: InChI=1S/C10H13NO.ClH/c1-8-4-2-3-5-9(8)10(11)6-12-7-10;/h2-5H,6-7,11H2,1H3;1H
• InChIKey: WYWGRSIWXZCDSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)oxetan-3-amine hydrochloride
• IUPAC Traditional name: 3-(2-methylphenyl)oxetan-3-amine hydrochloride
• Synonyms: 3-(2-Methylphenyl)oxetan-3-amine hydrochloride; 2-(3-Aminooxetan-3-yl)toluene hydrochloride; 3-Amino-3-(2-methylphenyl)oxetane hydrochloride

Database IDs

• PubChem SID: 162104619
• PubChem CID: 53257000

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2449785
• LogD (pH = 7.4): 0.39822033
• Log P: 1.377471
• Molar Refractivity: 48.2069 cm^3
• Polarizability: 19.11167 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant