1-(3,5-dimethoxy-4-propoxyphenyl)propan-2-amine

• ChemBase ID: 125409
• Molecular Formular: C14H23NO3
• Molecular Mass: 253.33732
• Monoisotopic Mass: 253.1677936
• SMILES: CC(N)Cc1cc(OC)c(OCCC)c(c1)OC
• Canonical SMILES: CCCOc1c(OC)cc(cc1OC)CC(N)C
• InChI: InChI=1S/C14H23NO3/c1-5-6-18-14-12(16-3)8-11(7-10(2)15)9-13(14)17-4/h8-10H,5-7,15H2,1-4H3
• InChIKey: KKMCHCCXGKYEKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethoxy-4-propoxyphenyl)propan-2-amine
• IUPAC Traditional name: 1-(3,5-dimethoxy-4-propoxyphenyl)propan-2-amine
• Synonyms: 3C-P

Database IDs

• PubChem SID: 162219759
• PubChem CID: 54929142
• Chemspider ID: 21106238
• Wikipedia Title: 3C-P

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.807873
• LogD (pH = 7.4): -0.25159565
• Log P: 2.210567
• Molar Refractivity: 72.3674 cm^3
• Polarizability: 28.537628 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true