1-(3-methoxyphenyl)cyclobutan-1-amine hydrochloride

• ChemBase ID: 88557
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: NC1(c2cc(ccc2)OC)CCC1.Cl
• Canonical SMILES: COc1cccc(c1)C1(N)CCC1.Cl
• InChI: InChI=1S/C11H15NO.ClH/c1-13-10-5-2-4-9(8-10)11(12)6-3-7-11;/h2,4-5,8H,3,6-7,12H2,1H3;1H
• InChIKey: IAADDGQTRVUTKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)cyclobutan-1-amine hydrochloride
• IUPAC Traditional name: 1-(3-methoxyphenyl)cyclobutan-1-amine hydrochloride
• Synonyms: 3-(1-Aminocyclobut-1-yl)anisole hydrochloride; 1-Amino-1-(3-methoxyphenyl)cyclobutane hydrochloride; 1-(3-Methoxyphenyl)cyclobutan-1-amine hydrochloride

Database IDs

• PubChem SID: 162104672
• PubChem CID: 53256968

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2320584
• LogD (pH = 7.4): -0.49124
• Log P: 1.775245
• Molar Refractivity: 52.6964 cm^3
• Polarizability: 21.01965 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant