2-[(4-methylpiperazin-1-yl)methyl]-1H-1,3-benzodiazol-6-amine

• ChemBase ID: 263929
• Molecular Formular: C13H19N5
• Molecular Mass: 245.32346
• Monoisotopic Mass: 245.16404563
• SMILES: n1c([nH]c2c1ccc(c2)N)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1nc2c([nH]1)cc(cc2)N
• InChI: InChI=1S/C13H19N5/c1-17-4-6-18(7-5-17)9-13-15-11-3-2-10(14)8-12(11)16-13/h2-3,8H,4-7,9,14H2,1H3,(H,15,16)
• InChIKey: WNICNJQDIDVMMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylpiperazin-1-yl)methyl]-1H-1,3-benzodiazol-6-amine
• IUPAC Traditional name: 2-[(4-methylpiperazin-1-yl)methyl]-3H-1,3-benzodiazol-5-amine
• Synonyms: 2-[(4-methylpiperazin-1-yl)methyl]-1H-1,3-benzodiazol-6-amine

Database IDs

• MDL Number: MFCD11978899
• PubChem SID: 164319839
• PubChem CID: 43375455

CALCULATED PROPERTIES

• Acid pKa: 12.155739
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3844166
• LogD (pH = 7.4): -0.33534873
• Log P: 0.29226086
• Molar Refractivity: 73.5887 cm^3
• Polarizability: 29.178972 Å^3
• Polar Surface Area: 61.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.321

Product Information

• Purity: 95%