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

• ChemBase ID: 261768
• Molecular Formular: C9H14ClNO
• Molecular Mass: 187.66656
• Monoisotopic Mass: 187.07639175
• SMILES: c1(c(C)cccc1)OCCN.Cl
• Canonical SMILES: NCCOc1ccccc1C.Cl
• InChI: InChI=1S/C9H13NO.ClH/c1-8-4-2-3-5-9(8)11-7-6-10;/h2-5H,6-7,10H2,1H3;1H
• InChIKey: YKLDYAJWXJLMRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-2-methylbenzene hydrochloride
• IUPAC Traditional name: 1-(2-aminoethoxy)-2-methylbenzene hydrochloride
• Synonyms: 1-(2-aminoethoxy)-2-methylbenzene hydrochloride

Database IDs

• MDL Number: MFCD02667724
• PubChem SID: 164317678
• PubChem CID: 17098448

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4295847
• LogD (pH = 7.4): -0.32394117
• Log P: 1.5320121
• Molar Refractivity: 45.5122 cm^3
• Polarizability: 17.992762 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.761

Product Information

• Purity: 95%