N-(2-aminoethyl)-2,2-dimethyloxan-4-amine

• ChemBase ID: 122821
• Molecular Formular: C9H20N2O
• Molecular Mass: 172.2679
• Monoisotopic Mass: 172.15756327
• SMILES: C1(OCCC(C1)NCCN)(C)C
• Canonical SMILES: NCCNC1CCOC(C1)(C)C
• InChI: InChI=1S/C9H20N2O/c1-9(2)7-8(3-6-12-9)11-5-4-10/h8,11H,3-7,10H2,1-2H3
• InChIKey: PLININLXCGRHGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-2,2-dimethyloxan-4-amine
• IUPAC Traditional name: N-(2-aminoethyl)-2,2-dimethyloxan-4-amine
• Synonyms: N1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)ethane-1,2-diamine

Database IDs

• PubChem SID: 162217174
• PubChem CID: 42648452

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.2326193
• LogD (pH = 7.4): -3.168146
• Log P: -0.3315245
• Molar Refractivity: 50.1757 cm^3
• Polarizability: 20.324642 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true