2-[4-(cyclopropylmethoxy)-3,5-dimethoxyphenyl]ethan-1-amine

• ChemBase ID: 126822
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: COc1cc(cc(OC)c1OCC1CC1)CCN
• Canonical SMILES: NCCc1cc(OC)c(c(c1)OC)OCC1CC1
• InChI: InChI=1S/C14H21NO3/c1-16-12-7-11(5-6-15)8-13(17-2)14(12)18-9-10-3-4-10/h7-8,10H,3-6,9,15H2,1-2H3
• InChIKey: LNTBHKZMYJTHTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(cyclopropylmethoxy)-3,5-dimethoxyphenyl]ethan-1-amine
• IUPAC Traditional name: cyclopropylmescaline
• Synonyms: 4-Cyclopropylmethoxy-3,5-methoxy-phenethylamine; 4-Cyclopropylmethoxy-3,5-methoxy-1-ethane; Cyclopropylmescaline

Database IDs

• CAS Number: 207740-23-6
• PubChem SID: 162221149
• PubChem CID: 44350143
• CHEMBL: 421458
• Chemspider ID: 21106288
• Wikipedia Title: Cyclopropylmescaline

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3135943
• LogD (pH = 7.4): -0.59366125
• Log P: 1.695239
• Molar Refractivity: 70.618 cm^3
• Polarizability: 27.80993 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true