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

• ChemBase ID: 92871
• Molecular Formular: C14H23N3
• Molecular Mass: 233.35252
• Monoisotopic Mass: 233.18919775
• SMILES: NCc1ccc(cc1)CN1CCCN(CC1)C
• Canonical SMILES: NCc1ccc(cc1)CN1CCCN(CC1)C
• InChI: InChI=1S/C14H23N3/c1-16-7-2-8-17(10-9-16)12-14-5-3-13(11-15)4-6-14/h3-6H,2,7-12,15H2,1H3
• InChIKey: AQLZGQUKWNQYPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl}methanamine
• IUPAC Traditional name: {4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl}methanamine
• Synonyms: 4-[(4-methylperhydro-1,4-diazepin-1-yl)methyl]benzylamine; {4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl}methanamine; 4-[(4-Methylperhydro-1,4-diazepin-1-yl)methyl]benzylamine; 4-[(4-Methyl-1,4-diazepan-1-yl)methyl]benzylamine 95%

Database IDs

• CAS Number: 884507-52-2
• MDL Number: MFCD08435915
• PubChem SID: 162079569
• PubChem CID: 18525875

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.609892
• LogD (pH = 7.4): -3.1250875
• Log P: 0.94749033
• Molar Refractivity: 73.9896 cm^3
• Polarizability: 28.95911 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.334

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%