N-[(4-ethylphenyl)methyl]cyclopropanamine

• ChemBase ID: 255608
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: C1(CC1)NCc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CNC1CC1
• InChI: InChI=1S/C12H17N/c1-2-10-3-5-11(6-4-10)9-13-12-7-8-12/h3-6,12-13H,2,7-9H2,1H3
• InChIKey: VOSDUSSQDGEUIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethylphenyl)methyl]cyclopropanamine
• IUPAC Traditional name: N-[(4-ethylphenyl)methyl]cyclopropanamine
• Synonyms: N-(4-ethylbenzyl)cyclopropanamine

Database IDs

• CAS Number: 892576-76-0
• MDL Number: MFCD07409061
• PubChem SID: 164311518
• PubChem CID: 4720998

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.21589047
• LogD (pH = 7.4): 0.8889917
• Log P: 2.9551492
• Molar Refractivity: 56.1594 cm^3
• Polarizability: 22.1554 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.892

Product Information

• Purity: 95%