1-(2-methylphenyl)-1,4-diazepane; acetic acid

• ChemBase ID: 143813
• Molecular Formular: C14H22N2O2
• Molecular Mass: 250.33668
• Monoisotopic Mass: 250.16812795
• SMILES: Cc1ccccc1N1CCCNCC1.CC(=O)O
• Canonical SMILES: Cc1ccccc1N1CCNCCC1.CC(=O)O
• InChI: InChI=1S/C12H18N2.C2H4O2/c1-11-5-2-3-6-12(11)14-9-4-7-13-8-10-14;1-2(3)4/h2-3,5-6,13H,4,7-10H2,1H3;1H3,(H,3,4)
• InChIKey: ZDDGTSXUYOUZOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-1,4-diazepane; acetic acid
• IUPAC Traditional name: 1-(2-methylphenyl)-1,4-diazepane; acetic acid
• Synonyms: 1-(2-Methylphenyl)-1,4-diazepane acetate

Database IDs

• MDL Number: MFCD11841251
• PubChem SID: 162238030
• PubChem CID: 45926165

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0781523
• LogD (pH = 7.4): -0.133362
• Log P: 2.1187425
• Molar Refractivity: 61.1486 cm^3
• Polarizability: 23.271416 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C14H22N2O2

DETAILS

Sigma Aldrich - CBR00600

Other Notes
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