(2H-1,3-benzodioxol-5-ylmethyl)[3-(1H-imidazol-1-yl)propyl]amine

• ChemBase ID: 122936
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: n1cn(cc1)CCCNCc1cc2c(OCO2)cc1
• Canonical SMILES: C(CCn1cncc1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H17N3O2/c1(6-17-7-5-16-10-17)4-15-9-12-2-3-13-14(8-12)19-11-18-13/h2-3,5,7-8,10,15H,1,4,6,9,11H2
• InChIKey: JCZLMHJTOFIGFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)[3-(1H-imidazol-1-yl)propyl]amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)[3-(imidazol-1-yl)propyl]amine
• Synonyms: N-(benzo[d][1,3]dioxol-5-ylmethyl)-3-(1H-imidazol-1-yl)propan-1-amine

Database IDs

• PubChem SID: 162217289
• PubChem CID: 15943324

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5858839
• LogD (pH = 7.4): -1.0366426
• Log P: 1.1217147
• Molar Refractivity: 71.8788 cm^3
• Polarizability: 28.009157 Å^3
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true