3-chloro-4-(cyclopentyloxy)aniline hydrochloride

• ChemBase ID: 262332
• Molecular Formular: C11H15Cl2NO
• Molecular Mass: 248.1489
• Monoisotopic Mass: 247.05306947
• SMILES: c1(c(cc(N)cc1)Cl)OC1CCCC1.Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)OC1CCCC1.Cl
• InChI: InChI=1S/C11H14ClNO.ClH/c12-10-7-8(13)5-6-11(10)14-9-3-1-2-4-9;/h5-7,9H,1-4,13H2;1H
• InChIKey: MWZCECIIYZGURX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913135
• PubChem SID: 164318242
• PubChem CID: 45792035

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9151742
• LogD (pH = 7.4): 2.9450011
• Log P: 2.9453952
• Molar Refractivity: 58.4396 cm^3
• Polarizability: 22.508823 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 3.171

Product Information

• Purity: 95%