[2-(4-methyl-1,4-diazepan-1-yl)phenyl]methanol

• ChemBase ID: 90550
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: OCc1c(cccc1)N1CCCN(CC1)C
• Canonical SMILES: OCc1ccccc1N1CCCN(CC1)C
• InChI: InChI=1S/C13H20N2O/c1-14-7-4-8-15(10-9-14)13-6-3-2-5-12(13)11-16/h2-3,5-6,16H,4,7-11H2,1H3
• InChIKey: IYBDLMFCIKDQDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methyl-1,4-diazepan-1-yl)phenyl]methanol
• IUPAC Traditional name: [2-(4-methyl-1,4-diazepan-1-yl)phenyl]methanol
• Synonyms: [2-(4-methylperhydro-1,4-diazepin-1-yl)phenyl]methanol; [2-(4-Methylperhydro-1,4-diazepin-1-yl)phenyl]methanol; 2-(4-Methylhomopiperazin-1-yl)benzyl alcohol 97%

Database IDs

• CAS Number: 915707-55-0
• MDL Number: MFCD09065000
• PubChem SID: 162077347
• PubChem CID: 24229618

CALCULATED PROPERTIES

• Acid pKa: 14.967179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8524834
• LogD (pH = 7.4): -0.16972445
• Log P: 1.2210193
• Molar Refractivity: 68.218 cm^3
• Polarizability: 25.777914 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%