N-[(2,4-dimethoxyphenyl)methyl]cyclopropanamine

• ChemBase ID: 255356
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1(c(cc(cc1)OC)OC)CNC1CC1
• Canonical SMILES: COc1cc(OC)ccc1CNC1CC1
• InChI: InChI=1S/C12H17NO2/c1-14-11-6-3-9(12(7-11)15-2)8-13-10-4-5-10/h3,6-7,10,13H,4-5,8H2,1-2H3
• InChIKey: LWUFIKVIDUKIGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]cyclopropanamine
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]cyclopropanamine
• Synonyms: N-(2,4-dimethoxybenzyl)cyclopropanamine

Database IDs

• MDL Number: MFCD07409323
• PubChem SID: 164311266
• PubChem CID: 4721304

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.250318
• LogD (pH = 7.4): 0.34292957
• Log P: 1.6818167
• Molar Refractivity: 59.4436 cm^3
• Polarizability: 23.522766 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.872

Product Information

• Purity: 95%