ethyl 4-[(cyclopropylmethyl)amino]benzoate

• ChemBase ID: 263998
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: C(=O)(c1ccc(NCC2CC2)cc1)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NCC1CC1
• InChI: InChI=1S/C13H17NO2/c1-2-16-13(15)11-5-7-12(8-6-11)14-9-10-3-4-10/h5-8,10,14H,2-4,9H2,1H3
• InChIKey: KYDWGMLGLSQECM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(cyclopropylmethyl)amino]benzoate
• IUPAC Traditional name: ethyl 4-[(cyclopropylmethyl)amino]benzoate
• Synonyms: ethyl 4-[(cyclopropylmethyl)amino]benzoate

Database IDs

• MDL Number: MFCD12109228
• PubChem SID: 164319908
• PubChem CID: 43654962

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5820749
• LogD (pH = 7.4): 2.5868251
• Log P: 2.5868862
• Molar Refractivity: 64.9677 cm^3
• Polarizability: 24.363117 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 3.663

Product Information

• Purity: 95%