(oxan-2-ylmethyl)(propan-2-yl)amine

• ChemBase ID: 243856
• Molecular Formular: C9H19NO
• Molecular Mass: 157.25326
• Monoisotopic Mass: 157.14666423
• SMILES: O1C(CNC(C)C)CCCC1
• Canonical SMILES: CC(NCC1CCCCO1)C
• InChI: InChI=1S/C9H19NO/c1-8(2)10-7-9-5-3-4-6-11-9/h8-10H,3-7H2,1-2H3
• InChIKey: PFDXIMASHCKFLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (oxan-2-ylmethyl)(propan-2-yl)amine
• IUPAC Traditional name: isopropyl(oxan-2-ylmethyl)amine
• Synonyms: (oxan-2-ylmethyl)(propan-2-yl)amine

Database IDs

• MDL Number: MFCD12143862
• PubChem SID: 164299766
• PubChem CID: 239652

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.774887
• LogD (pH = 7.4): -1.0659454
• Log P: 1.4436622
• Molar Refractivity: 46.7165 cm^3
• Polarizability: 18.799707 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.468

Product Information

• Purity: 95%