1-N,4-dimethyl-1-N-(oxan-4-ylmethyl)benzene-1,2-diamine

• ChemBase ID: 47709
• Molecular Formular: C14H22N2O
• Molecular Mass: 234.33728
• Monoisotopic Mass: 234.17321333
• SMILES: c1(N(CC2CCOCC2)C)c(cc(cc1)C)N
• Canonical SMILES: Cc1ccc(c(c1)N)N(CC1CCOCC1)C
• InChI: InChI=1S/C14H22N2O/c1-11-3-4-14(13(15)9-11)16(2)10-12-5-7-17-8-6-12/h3-4,9,12H,5-8,10,15H2,1-2H3
• InChIKey: SAQMUNJREIVRKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561455
• PubChem SID: 162052472
• PubChem CID: 56831518

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7176145
• LogD (pH = 7.4): 2.1770139
• Log P: 2.187572
• Molar Refractivity: 73.5217 cm^3
• Polarizability: 27.23059 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