2-(3-aminopropoxy)-1,3-dimethylbenzene hydrochloride

• ChemBase ID: 263156
• Molecular Formular: C11H18ClNO
• Molecular Mass: 215.71972
• Monoisotopic Mass: 215.10769188
• SMILES: c1(c(cccc1C)C)OCCCN.Cl
• Canonical SMILES: NCCCOc1c(C)cccc1C.Cl
• InChI: InChI=1S/C11H17NO.ClH/c1-9-5-3-6-10(2)11(9)13-8-4-7-12;/h3,5-6H,4,7-8,12H2,1-2H3;1H
• InChIKey: FBCPDXMKPKFFCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminopropoxy)-1,3-dimethylbenzene hydrochloride
• IUPAC Traditional name: 2-(3-aminopropoxy)-1,3-dimethylbenzene hydrochloride
• Synonyms: 2-(3-aminopropoxy)-1,3-dimethylbenzene hydrochloride

Database IDs

• MDL Number: MFCD13195991
• PubChem SID: 164319066
• PubChem CID: 45792259

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.91093105
• LogD (pH = 7.4): -0.31254938
• Log P: 2.1053932
• Molar Refractivity: 55.4188 cm^3
• Polarizability: 21.605999 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 2.66

Product Information

• Purity: 95%