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

• ChemBase ID: 252144
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(Cc2ccc(cc2)C)CCCNCC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCNCCC1
• InChI: InChI=1S/C13H20N2/c1-12-3-5-13(6-4-12)11-15-9-2-7-14-8-10-15/h3-6,14H,2,7-11H2,1H3
• InChIKey: IXRSALZMDNNZTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07383227
• PubChem SID: 164308054
• PubChem CID: 9207790

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0127695
• LogD (pH = 7.4): -0.9030636
• Log P: 1.9520954
• Molar Refractivity: 65.2627 cm^3
• Polarizability: 25.518955 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.37

Product Information

• Purity: 95%