3-(cyclopentyloxy)-4-methoxyaniline hydrochloride

• ChemBase ID: 255081
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: c1(cc(N)ccc1OC)OC1CCCC1.Cl
• Canonical SMILES: COc1ccc(cc1OC1CCCC1)N.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-14-11-7-6-9(13)8-12(11)15-10-4-2-3-5-10;/h6-8,10H,2-5,13H2,1H3;1H
• InChIKey: NTNFFTNYYSBKSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopentyloxy)-4-methoxyaniline hydrochloride
• IUPAC Traditional name: 3-(cyclopentyloxy)-4-methoxyaniline hydrochloride
• Synonyms: 3-(cyclopentyloxy)-4-methoxyaniline hydrochloride

Database IDs

• MDL Number: MFCD09971414
• PubChem SID: 164310991
• PubChem CID: 24686259

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1189916
• LogD (pH = 7.4): 2.1828012
• Log P: 2.183679
• Molar Refractivity: 60.098 cm^3
• Polarizability: 23.139921 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 2.156

Product Information

• Purity: 95%