1-(3-aminopropoxy)-2,3,5-trimethylbenzene hydrochloride

• ChemBase ID: 256841
• Molecular Formular: C12H20ClNO
• Molecular Mass: 229.7463
• Monoisotopic Mass: 229.12334195
• SMILES: c1(c(c(cc(c1)C)C)C)OCCCN.Cl
• Canonical SMILES: NCCCOc1cc(C)cc(c1C)C.Cl
• InChI: InChI=1S/C12H19NO.ClH/c1-9-7-10(2)11(3)12(8-9)14-6-4-5-13;/h7-8H,4-6,13H2,1-3H3;1H
• InChIKey: NLQNEASHICXNPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropoxy)-2,3,5-trimethylbenzene hydrochloride
• IUPAC Traditional name: 1-(3-aminopropoxy)-2,3,5-trimethylbenzene hydrochloride
• Synonyms: 3-(2,3,5-trimethylphenoxy)propan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD11099493
• PubChem SID: 164312751
• PubChem CID: 45286059

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.39750966
• LogD (pH = 7.4): 0.20087196
• Log P: 2.6188147
• Molar Refractivity: 60.46 cm^3
• Polarizability: 23.370985 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.109

Product Information

• Purity: 95%