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

• ChemBase ID: 278793
• Molecular Formular: C10H21NO2
• Molecular Mass: 187.27924
• Monoisotopic Mass: 187.15722892
• SMILES: C1(C(CC)(CCCN)C)OCCO1
• Canonical SMILES: NCCCC(C1OCCO1)(CC)C
• InChI: InChI=1S/C10H21NO2/c1-3-10(2,5-4-6-11)9-12-7-8-13-9/h9H,3-8,11H2,1-2H3
• InChIKey: AEBJQGIHPKWGRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20233517
• PubChem SID: 164334703
• PubChem CID: 54594993

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.379597
• LogD (pH = 7.4): -0.95939624
• Log P: 1.6443766
• Molar Refractivity: 52.3561 cm^3
• Polarizability: 21.329054 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.448

Product Information

• Purity: 95%