2-(3-methylphenyl)azepane

• ChemBase ID: 19431
• Molecular Formular: C13H19N
• Molecular Mass: 189.29666
• Monoisotopic Mass: 189.15174961
• SMILES: c1(C2NCCCCC2)cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C1CCCCCN1
• InChI: InChI=1S/C13H19N/c1-11-6-5-7-12(10-11)13-8-3-2-4-9-14-13/h5-7,10,13-14H,2-4,8-9H2,1H3
• InChIKey: NJQUNODHZTUWRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenyl)azepane
• IUPAC Traditional name: 2-(3-methylphenyl)azepane
• Synonyms: 2-(3-Methylphenyl)azepane

Database IDs

• CAS Number: 383129-36-0
• MDL Number: MFCD02663746
• PubChem SID: 160982738
• PubChem CID: 3585416

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.17744803
• LogD (pH = 7.4): 0.8287107
• Log P: 3.3997178
• Molar Refractivity: 60.7604 cm^3
• Polarizability: 24.002863 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.551

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%