2,2-dimethyl-3-(oxan-4-yl)propan-1-amine

• ChemBase ID: 239158
• Molecular Formular: C10H21NO
• Molecular Mass: 171.27984
• Monoisotopic Mass: 171.1623143
• SMILES: O1CCC(CC(CN)(C)C)CC1
• Canonical SMILES: NCC(CC1CCOCC1)(C)C
• InChI: InChI=1S/C10H21NO/c1-10(2,8-11)7-9-3-5-12-6-4-9/h9H,3-8,11H2,1-2H3
• InChIKey: HSENOKSLIBPEPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-(oxan-4-yl)propan-1-amine
• IUPAC Traditional name: 2,2-dimethyl-3-(oxan-4-yl)propan-1-amine
• Synonyms: 2,2-dimethyl-3-(oxan-4-yl)propan-1-amine

Database IDs

• MDL Number: MFCD16855934
• PubChem SID: 164295068
• PubChem CID: 62740812

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.665221
• LogD (pH = 7.4): -1.055313
• Log P: 1.3504852
• Molar Refractivity: 51.361 cm^3
• Polarizability: 20.644295 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.443

Product Information

• Purity: 95%