3-butoxy-N,2,2-trimethylcyclobutan-1-amine hydrochloride

• ChemBase ID: 285975
• Molecular Formular: C11H24ClNO
• Molecular Mass: 221.76736
• Monoisotopic Mass: 221.15464207
• SMILES: C1(C(CC1OCCCC)NC)(C)C.Cl
• Canonical SMILES: CCCCOC1CC(C1(C)C)NC.Cl
• InChI: InChI=1S/C11H23NO.ClH/c1-5-6-7-13-10-8-9(12-4)11(10,2)3;/h9-10,12H,5-8H2,1-4H3;1H
• InChIKey: IAUYRHVTLNUQKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butoxy-N,2,2-trimethylcyclobutan-1-amine hydrochloride
• IUPAC Traditional name: 3-butoxy-N,2,2-trimethylcyclobutan-1-amine hydrochloride
• Synonyms: 3-butoxy-N,2,2-trimethylcyclobutan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD21602681
• PubChem SID: 180671506
• PubChem CID: 72119357

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0982658
• LogD (pH = 7.4): -0.44112924
• Log P: 2.123649
• Molar Refractivity: 55.472 cm^3
• Polarizability: 22.48926 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 3.097

Product Information

• Purity: 95%