2-N-methyl-2-N-(oxan-4-ylmethyl)pyridine-2,3-diamine

• ChemBase ID: 48530
• Molecular Formular: C12H19N3O
• Molecular Mass: 221.29876
• Monoisotopic Mass: 221.15281224
• SMILES: c1(N(CC2CCOCC2)C)ncccc1N
• Canonical SMILES: CN(c1ncccc1N)CC1CCOCC1
• InChI: InChI=1S/C12H19N3O/c1-15(9-10-4-7-16-8-5-10)12-11(13)3-2-6-14-12/h2-3,6,10H,4-5,7-9,13H2,1H3
• InChIKey: YKFGPCGVUIUMHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-methyl-2-N-(oxan-4-ylmethyl)pyridine-2,3-diamine
• IUPAC Traditional name: 2-N-methyl-2-N-(oxan-4-ylmethyl)pyridine-2,3-diamine
• Synonyms: N2-Methyl-N2-(tetrahydro-2H-pyran-4-ylmethyl)-2,3-pyridinediamine

Database IDs

• MDL Number: MFCD13561879
• PubChem SID: 162053293
• PubChem CID: 56831787

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17467685
• LogD (pH = 7.4): 0.899864
• Log P: 1.0509356
• Molar Refractivity: 66.6371 cm^3
• Polarizability: 24.562944 Å^3
• Polar Surface Area: 51.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false