2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]aniline

• ChemBase ID: 269432
• Molecular Formular: C13H21N3O
• Molecular Mass: 235.32534
• Monoisotopic Mass: 235.16846231
• SMILES: N1(Cc2cc(c(cc2)OC)N)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1N)CN1CCN(CC1)C
• InChI: InChI=1S/C13H21N3O/c1-15-5-7-16(8-6-15)10-11-3-4-13(17-2)12(14)9-11/h3-4,9H,5-8,10,14H2,1-2H3
• InChIKey: BHTYPSWTPJXAEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]aniline
• IUPAC Traditional name: 2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]aniline
• Synonyms: 2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]aniline

Database IDs

• MDL Number: MFCD11121421
• PubChem SID: 164325342
• PubChem CID: 29301207

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0268931
• LogD (pH = 7.4): -0.24848673
• Log P: 0.77516496
• Molar Refractivity: 71.8144 cm^3
• Polarizability: 27.363441 Å^3
• Polar Surface Area: 41.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.373

Product Information

• Purity: 95%