4-(1,3-dioxolan-2-yl)-4-methylpentan-1-amine

• ChemBase ID: 273932
• Molecular Formular: C9H19NO2
• Molecular Mass: 173.25266
• Monoisotopic Mass: 173.14157885
• SMILES: C1(C(CCCN)(C)C)OCCO1
• Canonical SMILES: NCCCC(C1OCCO1)(C)C
• InChI: InChI=1S/C9H19NO2/c1-9(2,4-3-5-10)8-11-6-7-12-8/h8H,3-7,10H2,1-2H3
• InChIKey: OWSLUTRBACVVDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dioxolan-2-yl)-4-methylpentan-1-amine
• IUPAC Traditional name: 4-(1,3-dioxolan-2-yl)-4-methylpentan-1-amine
• Synonyms: 4-(1,3-dioxolan-2-yl)-4-methylpentan-1-amine

Database IDs

• MDL Number: MFCD15731848
• PubChem SID: 164329842
• PubChem CID: 10844952

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8241658
• LogD (pH = 7.4): -1.4039681
• Log P: 1.199808
• Molar Refractivity: 47.7551 cm^3
• Polarizability: 19.48863 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.919

Product Information

• Purity: 95%