methyl 4-[3-(dimethylamino)propoxy]benzoate

• ChemBase ID: 101415
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: C(=O)(c1ccc(cc1)OCCCN(C)C)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)OCCCN(C)C
• InChI: InChI=1S/C13H19NO3/c1-14(2)9-4-10-17-12-7-5-11(6-8-12)13(15)16-3/h5-8H,4,9-10H2,1-3H3
• InChIKey: SRXQDDFKGDLAJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[3-(dimethylamino)propoxy]benzoate
• IUPAC Traditional name: methyl 4-[3-(dimethylamino)propoxy]benzoate
• Synonyms: methyl 4-[3-(dimethylamino)propoxy]benzoate

Database IDs

• CAS Number: 190660-97-0
• MDL Number: MFCD06203847
• PubChem SID: 162087071
• PubChem CID: 18508114

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4119425
• LogD (pH = 7.4): 0.044683203
• Log P: 1.8976557
• Molar Refractivity: 67.431 cm^3
• Polarizability: 26.155714 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%