1-(2-aminoethoxy)-4-chloro-2-methylbenzene hydrochloride

• ChemBase ID: 55013
• Molecular Formular: C9H13Cl2NO
• Molecular Mass: 222.11162
• Monoisotopic Mass: 221.0374194
• SMILES: c1(c(ccc(c1)Cl)OCCN)C.Cl
• Canonical SMILES: NCCOc1ccc(cc1C)Cl.Cl
• InChI: InChI=1S/C9H12ClNO.ClH/c1-7-6-8(10)2-3-9(7)12-5-4-11;/h2-3,6H,4-5,11H2,1H3;1H
• InChIKey: JQCXITGJAWNESQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-4-chloro-2-methylbenzene hydrochloride
• IUPAC Traditional name: 1-(2-aminoethoxy)-4-chloro-2-methylbenzene hydrochloride
• Synonyms: [2-(4-Chloro-2-methylphenoxy)ethyl]amine hydrochloride

Database IDs

• MDL Number: MFCD06191560
• PubChem SID: 162059776
• PubChem CID: 17383268

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.82554
• LogD (pH = 7.4): 0.2801035
• Log P: 2.136057
• Molar Refractivity: 50.317 cm^3
• Polarizability: 19.834885 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false