3-(2-methyl-1,3-dioxolan-2-yl)propan-1-amine

• ChemBase ID: 43601
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C1(OCCO1)(CCCN)C
• Canonical SMILES: NCCCC1(C)OCCO1
• InChI: InChI=1S/C7H15NO2/c1-7(3-2-4-8)9-5-6-10-7/h2-6,8H2,1H3
• InChIKey: INXCMWOVRDQPDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1,3-dioxolan-2-yl)propan-1-amine
• IUPAC Traditional name: 3-(2-methyl-1,3-dioxolan-2-yl)propan-1-amine
• Synonyms: 3-(2-Methyl-1,3-dioxolan-2-yl)-1-propanamine; 3-(2-Methyl-1,3-dioxolan-2-yl)propylamine

Database IDs

• CAS Number: 66442-97-5
• MDL Number: MFCD09923637
• PubChem SID: 162048364
• PubChem CID: 560007

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9922369
• LogD (pH = 7.4): -2.5688531
• Log P: 0.031626914
• Molar Refractivity: 39.4166 cm^3
• Polarizability: 15.811754 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%