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

• ChemBase ID: 47920
• Molecular Formular: C13H19BrN2O
• Molecular Mass: 299.20676
• Monoisotopic Mass: 298.06807524
• SMILES: c1(N(CC2CCOCC2)C)c(cc(cc1)Br)N
• Canonical SMILES: Brc1ccc(c(c1)N)N(CC1CCOCC1)C
• InChI: InChI=1S/C13H19BrN2O/c1-16(9-10-4-6-17-7-5-10)13-3-2-11(14)8-12(13)15/h2-3,8,10H,4-7,9,15H2,1H3
• InChIKey: ZSIUYIRNIBGFRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561483
• PubChem SID: 162052683
• PubChem CID: 55227964

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3466992
• LogD (pH = 7.4): 2.4415493
• Log P: 2.4429033
• Molar Refractivity: 76.1033 cm^3
• Polarizability: 28.215494 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