N-[(2-methoxyphenyl)methyl]cyclopropanamine

• ChemBase ID: 260814
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: C1(CC1)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC1CC1
• InChI: InChI=1S/C11H15NO/c1-13-11-5-3-2-4-9(11)8-12-10-6-7-10/h2-5,10,12H,6-8H2,1H3
• InChIKey: GOOPSPCKQDXAKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)methyl]cyclopropanamine
• IUPAC Traditional name: N-[(2-methoxyphenyl)methyl]cyclopropanamine
• Synonyms: N-(2-methoxybenzyl)cyclopropanamine; N-[(2-methoxyphenyl)methyl]cyclopropanamine

Database IDs

• CAS Number: 625437-49-2
• MDL Number: MFCD07408521
• PubChem SID: 164316724
• PubChem CID: 4720410

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1347864
• LogD (pH = 7.4): 0.4184157
• Log P: 1.8394879
• Molar Refractivity: 52.9804 cm^3
• Polarizability: 21.020819 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%