2-{4-[(1-methyl-1H-imidazol-2-yl)methoxy]phenyl}ethan-1-amine

• ChemBase ID: 262479
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: c1(n(ccn1)C)COc1ccc(cc1)CCN
• Canonical SMILES: NCCc1ccc(cc1)OCc1nccn1C
• InChI: InChI=1S/C13H17N3O/c1-16-9-8-15-13(16)10-17-12-4-2-11(3-5-12)6-7-14/h2-5,8-9H,6-7,10,14H2,1H3
• InChIKey: PEQZNJJJIKHFPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1-methyl-1H-imidazol-2-yl)methoxy]phenyl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[(1-methylimidazol-2-yl)methoxy]phenyl}ethanamine
• Synonyms: 2-{4-[(1-methyl-1H-imidazol-2-yl)methoxy]phenyl}ethan-1-amine

Database IDs

• MDL Number: MFCD11892393
• PubChem SID: 164318389
• PubChem CID: 39202052

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2731411
• LogD (pH = 7.4): -1.201237
• Log P: 1.1328498
• Molar Refractivity: 67.5407 cm^3
• Polarizability: 26.143555 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.965

Product Information

• Purity: 95%