N-[(3-ethoxyphenyl)methyl]cyclopropanamine

• ChemBase ID: 312321
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: C1(CC1)NCc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)CNC1CC1
• InChI: InChI=1S/C12H17NO/c1-2-14-12-5-3-4-10(8-12)9-13-11-6-7-11/h3-5,8,11,13H,2,6-7,9H2,1H3
• InChIKey: KKQXHZGQVICPIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-ethoxyphenyl)methyl]cyclopropanamine
• IUPAC Traditional name: N-[(3-ethoxyphenyl)methyl]cyclopropanamine
• Synonyms: N-(3-ethoxybenzyl)cyclopropanamine

Database IDs

• CAS Number: 892578-19-7
• MDL Number: MFCD07409189

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.93563455
• LogD (pH = 7.4): 0.3276375
• Log P: 2.196296
• Molar Refractivity: 57.729 cm^3
• Polarizability: 22.866312 Å^3
• Polar Surface Area: 21.26 Å^2