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

• ChemBase ID: 284957
• Molecular Formular: C11H23NO2
• Molecular Mass: 201.30582
• Monoisotopic Mass: 201.17287898
• SMILES: C1(C(CCC)(CCCN)C)OCCO1
• Canonical SMILES: CCCC(C1OCCO1)(CCCN)C
• InChI: InChI=1S/C11H23NO2/c1-3-5-11(2,6-4-7-12)10-13-8-9-14-10/h10H,3-9,12H2,1-2H3
• InChIKey: HIAAGLJAQBKBGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20731178
• PubChem SID: 180670488
• PubChem CID: 10703259

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9350283
• LogD (pH = 7.4): -0.51482755
• Log P: 2.0889454
• Molar Refractivity: 56.9571 cm^3
• Polarizability: 23.170424 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.977

Product Information

• Purity: 95%