1-[(2-methylphenyl)methyl]-1,4-diazepane

• ChemBase ID: 256956
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(Cc2c(C)cccc2)CCCNCC1
• Canonical SMILES: Cc1ccccc1CN1CCNCCC1
• InChI: InChI=1S/C13H20N2/c1-12-5-2-3-6-13(12)11-15-9-4-7-14-8-10-15/h2-3,5-6,14H,4,7-11H2,1H3
• InChIKey: YZYWLUMZHQKNJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methylphenyl)methyl]-1,4-diazepane
• IUPAC Traditional name: 1-[(2-methylphenyl)methyl]-1,4-diazepane
• Synonyms: 1-(2-methylbenzyl)-1,4-diazepane

Database IDs

• MDL Number: MFCD07383189
• PubChem SID: 164312866
• PubChem CID: 16778496

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2127519
• LogD (pH = 7.4): -1.0628127
• Log P: 1.9520954
• Molar Refractivity: 65.2627 cm^3
• Polarizability: 25.519226 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.32

Product Information

• Purity: 95%