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

• ChemBase ID: 24055
• Molecular Formular: C9H13Cl2NO
• Molecular Mass: 222.11162
• Monoisotopic Mass: 221.0374194
• SMILES: c1(c(ccc(c1)OCCN)Cl)C.Cl
• Canonical SMILES: NCCOc1ccc(c(c1)C)Cl.Cl
• InChI: InChI=1S/C9H12ClNO.ClH/c1-7-6-8(12-5-4-11)2-3-9(7)10;/h2-3,6H,4-5,11H2,1H3;1H
• InChIKey: RVCHKQHEAVSFIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethoxy)-1-chloro-2-methylbenzene hydrochloride
• IUPAC Traditional name: 4-(2-aminoethoxy)-1-chloro-2-methylbenzene hydrochloride
• Synonyms: 2-(4-Chloro-3-methyl-phenoxy)-ethylamine hydrochloride

Database IDs

• MDL Number: MFCD07626388
• PubChem SID: 160987362
• PubChem CID: 17352711

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8255411
• LogD (pH = 7.4): 0.28009716
• Log P: 2.136057
• Molar Refractivity: 50.317 cm^3
• Polarizability: 19.83367 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