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

• ChemBase ID: 89628
• Molecular Formular: C13H21N3
• Molecular Mass: 219.32594
• Monoisotopic Mass: 219.17354769
• SMILES: N1(c2c(cccc2)CN)CCN(CCC1)C
• Canonical SMILES: NCc1ccccc1N1CCCN(CC1)C
• InChI: InChI=1S/C13H21N3/c1-15-7-4-8-16(10-9-15)13-6-3-2-5-12(13)11-14/h2-3,5-6H,4,7-11,14H2,1H3
• InChIKey: YLJBTEMLBKZLIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915707-56-1
• MDL Number: MFCD09065001
• PubChem SID: 162076493
• PubChem CID: 24229619

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.891615
• LogD (pH = 7.4): -1.9545707
• Log P: 1.1141374
• Molar Refractivity: 69.8755 cm^3
• Polarizability: 26.713095 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122°C/0.1mm

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 90%