1-(4-methylphenyl)-1,4-diazepane

• ChemBase ID: 261604
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(c2ccc(cc2)C)CCCNCC1
• Canonical SMILES: Cc1ccc(cc1)N1CCNCCC1
• InChI: InChI=1S/C12H18N2/c1-11-3-5-12(6-4-11)14-9-2-7-13-8-10-14/h3-6,13H,2,7-10H2,1H3
• InChIKey: ZKZKRXXWGHTLQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-1,4-diazepane
• IUPAC Traditional name: 1-(4-methylphenyl)-1,4-diazepane
• Synonyms: 1-(4-methylphenyl)-1,4-diazepane

Database IDs

• MDL Number: MFCD09909953
• PubChem SID: 164317514
• PubChem CID: 21061688

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0787998
• LogD (pH = 7.4): -0.13563968
• Log P: 2.1187425
• Molar Refractivity: 61.1486 cm^3
• Polarizability: 23.270462 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.131

Product Information

• Purity: 95%