2-N-methyl-2-N-(oxan-4-ylmethyl)pyridine-2,5-diamine

• ChemBase ID: 48340
• Molecular Formular: C12H19N3O
• Molecular Mass: 221.29876
• Monoisotopic Mass: 221.15281224
• SMILES: n1c(N(CC2CCOCC2)C)ccc(c1)N
• Canonical SMILES: Nc1ccc(nc1)N(CC1CCOCC1)C
• InChI: InChI=1S/C12H19N3O/c1-15(9-10-4-6-16-7-5-10)12-3-2-11(13)8-14-12/h2-3,8,10H,4-7,9,13H2,1H3
• InChIKey: UEZVEJSHMYLJAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-methyl-2-N-(oxan-4-ylmethyl)pyridine-2,5-diamine
• IUPAC Traditional name: 2-N-methyl-2-N-(oxan-4-ylmethyl)pyridine-2,5-diamine
• Synonyms: N2-Methyl-N2-(tetrahydro-2H-pyran-4-ylmethyl)-2,5-pyridinediamine

Database IDs

• MDL Number: MFCD13561814
• PubChem SID: 162053103
• PubChem CID: 56831786

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11587907
• LogD (pH = 7.4): 0.9323578
• Log P: 1.0509356
• Molar Refractivity: 66.6371 cm^3
• Polarizability: 24.56159 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