N-[(4-methoxyphenyl)methyl]cyclopropanamine

• ChemBase ID: 122727
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: C1(CC1)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC1CC1
• InChI: InChI=1S/C11H15NO/c1-13-11-6-2-9(3-7-11)8-12-10-4-5-10/h2-3,6-7,10,12H,4-5,8H2,1H3
• InChIKey: QVRKRVOSGOVKPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]cyclopropanamine
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]cyclopropanamine
• Synonyms: N-(4-methoxybenzyl)cyclopropanamine

Database IDs

• CAS Number: 70894-71-2
• MDL Number: MFCD07310991
• PubChem SID: 162217080
• PubChem CID: 4721289

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3079367
• LogD (pH = 7.4): -0.09887114
• Log P: 1.8394879
• Molar Refractivity: 52.9804 cm^3
• Polarizability: 21.020569 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.783

Product Information

• Purity: 95%