N-[(2-ethoxyphenyl)methyl]cyclopropanamine

• ChemBase ID: 312570
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: C1(CC1)NCc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CNC1CC1
• InChI: InChI=1S/C12H17NO/c1-2-14-12-6-4-3-5-10(12)9-13-11-7-8-11/h3-6,11,13H,2,7-9H2,1H3
• InChIKey: ZGTPYLLUHPDSBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethoxyphenyl)methyl]cyclopropanamine
• IUPAC Traditional name: N-[(2-ethoxyphenyl)methyl]cyclopropanamine
• Synonyms: N-(2-ethoxybenzyl)cyclopropanamine

Database IDs

• CAS Number: 889949-29-5
• MDL Number: MFCD07408598

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7770383
• LogD (pH = 7.4): 0.77715904
• Log P: 2.196296
• Molar Refractivity: 57.729 cm^3
• Polarizability: 22.86653 Å^3
• Polar Surface Area: 21.26 Å^2