1-N-methyl-1-N-(oxan-4-ylmethyl)benzene-1,4-diamine

• ChemBase ID: 47781
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N(c1ccc(N)cc1)(CC1CCOCC1)C
• Canonical SMILES: CN(c1ccc(cc1)N)CC1CCOCC1
• InChI: InChI=1S/C13H20N2O/c1-15(10-11-6-8-16-9-7-11)13-4-2-12(14)3-5-13/h2-5,11H,6-10,14H2,1H3
• InChIKey: DDISWUXUTFKYBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-methyl-1-N-(oxan-4-ylmethyl)benzene-1,4-diamine
• IUPAC Traditional name: 1-N-methyl-1-N-(oxan-4-ylmethyl)benzene-1,4-diamine
• Synonyms: N-1-Methyl-N~1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-benzenediamine

Database IDs

• MDL Number: MFCD13561463
• PubChem SID: 162052544
• PubChem CID: 56828284

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18168962
• LogD (pH = 7.4): 1.3827856
• Log P: 1.6741506
• Molar Refractivity: 68.4805 cm^3
• Polarizability: 25.464176 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false