3-(2,5-dimethoxyphenyl)propan-1-amine

• ChemBase ID: 243981
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: c1(c(ccc(c1)OC)OC)CCCN
• Canonical SMILES: COc1ccc(cc1CCCN)OC
• InChI: InChI=1S/C11H17NO2/c1-13-10-5-6-11(14-2)9(8-10)4-3-7-12/h5-6,8H,3-4,7,12H2,1-2H3
• InChIKey: RTBLTCFCRGIGFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)propan-1-amine
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)propan-1-amine
• Synonyms: 3-(2,5-dimethoxyphenyl)propan-1-amine; 3-(2,5-DIMETHOXY-PHENYL)-PROPYLAMINE

Database IDs

• CAS Number: 56966-37-1
• MDL Number: MFCD00092186
• PubChem SID: 164299891
• PubChem CID: 21497980

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5030864
• LogD (pH = 7.4): -0.980597
• Log P: 1.5169016
• Molar Refractivity: 56.8138 cm^3
• Polarizability: 22.336864 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.82

Product Information

• Purity: 95%; 98%