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

• ChemBase ID: 90549
• Molecular Formular: C14H22N2O
• Molecular Mass: 234.33728
• Monoisotopic Mass: 234.17321333
• SMILES: OCc1ccc(cc1)CN1CCN(CCC1)C
• Canonical SMILES: OCc1ccc(cc1)CN1CCCN(CC1)C
• InChI: InChI=1S/C14H22N2O/c1-15-7-2-8-16(10-9-15)11-13-3-5-14(12-17)6-4-13/h3-6,17H,2,7-12H2,1H3
• InChIKey: YQUWAYPNHCWYNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl}methanol
• IUPAC Traditional name: {4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl}methanol
• Synonyms: {4-[(4-Methylperhydro-1,4-diazepin-1-yl)methyl]phenyl}methanol; 4-(4-Methylhomopiperazin-1-yl)methylbenzyl alcohol; {4-[(4-methylperhydro-1,4-diazepin-1-yl)methyl]phenyl}methanol

Database IDs

• CAS Number: 884507-50-0
• MDL Number: MFCD09064973
• PubChem SID: 162077346
• PubChem CID: 24229552

CALCULATED PROPERTIES

• Acid pKa: 15.004934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5138512
• LogD (pH = 7.4): -0.9668058
• Log P: 1.0543722
• Molar Refractivity: 72.3321 cm^3
• Polarizability: 28.015646 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 190-200°C/2mm

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%