2-tert-butyloxan-4-amine

• ChemBase ID: 244918
• Molecular Formular: C9H19NO
• Molecular Mass: 157.25326
• Monoisotopic Mass: 157.14666423
• SMILES: C1(CC(N)CCO1)C(C)(C)C
• Canonical SMILES: NC1CCOC(C1)C(C)(C)C
• InChI: InChI=1S/C9H19NO/c1-9(2,3)8-6-7(10)4-5-11-8/h7-8H,4-6,10H2,1-3H3
• InChIKey: SCFYAMLANWTHKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyloxan-4-amine
• IUPAC Traditional name: 2-tert-butyloxan-4-amine
• Synonyms: 2-tert-butyloxan-4-amine

Database IDs

• MDL Number: MFCD19650769
• PubChem SID: 164300828
• PubChem CID: 64105126

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0081234
• LogD (pH = 7.4): -1.6488192
• Log P: 1.0177983
• Molar Refractivity: 46.2068 cm^3
• Polarizability: 18.799707 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.814

Product Information

• Purity: 95%