[4-(cyclopentyloxy)-3-methoxyphenyl]methanamine hydrochloride

• ChemBase ID: 258493
• Molecular Formular: C13H20ClNO2
• Molecular Mass: 257.7564
• Monoisotopic Mass: 257.11825657
• SMILES: c1(c(cc(cc1)CN)OC)OC1CCCC1.Cl
• Canonical SMILES: COc1cc(CN)ccc1OC1CCCC1.Cl
• InChI: InChI=1S/C13H19NO2.ClH/c1-15-13-8-10(9-14)6-7-12(13)16-11-4-2-3-5-11;/h6-8,11H,2-5,9,14H2,1H3;1H
• InChIKey: QNIRSFWYAQMJOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(cyclopentyloxy)-3-methoxyphenyl]methanamine hydrochloride
• IUPAC Traditional name: [4-(cyclopentyloxy)-3-methoxyphenyl]methanamine hydrochloride
• Synonyms: 1-[4-(cyclopentyloxy)-3-methoxyphenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD11802748
• PubChem SID: 164314403
• PubChem CID: 42937393

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8418048
• LogD (pH = 7.4): 0.15452127
• Log P: 2.1383736
• Molar Refractivity: 63.871 cm^3
• Polarizability: 25.367138 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): 2.224

Product Information

• Purity: 95%