(2-tert-butyloxan-3-yl)methanamine

• ChemBase ID: 276660
• Molecular Formular: C10H21NO
• Molecular Mass: 171.27984
• Monoisotopic Mass: 171.1623143
• SMILES: C1(C(C)(C)C)C(CN)CCCO1
• Canonical SMILES: NCC1CCCOC1C(C)(C)C
• InChI: InChI=1S/C10H21NO/c1-10(2,3)9-8(7-11)5-4-6-12-9/h8-9H,4-7,11H2,1-3H3
• InChIKey: CTUAMZLRSKWXDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-tert-butyloxan-3-yl)methanamine
• IUPAC Traditional name: (2-tert-butyloxan-3-yl)methanamine
• Synonyms: (2-tert-butyloxan-3-yl)methanamine

Database IDs

• MDL Number: MFCD19382261
• PubChem SID: 164332570
• PubChem CID: 54594290

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5026304
• LogD (pH = 7.4): -1.0438975
• Log P: 1.5199558
• Molar Refractivity: 50.926 cm^3
• Polarizability: 20.644295 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.926

Product Information

• Purity: 95%