1-(3-aminopropoxy)-4-tert-butyl-2-methylbenzene hydrochloride

• ChemBase ID: 238943
• Molecular Formular: C14H24ClNO
• Molecular Mass: 257.79946
• Monoisotopic Mass: 257.15464207
• SMILES: c1(cc(c(cc1)OCCCN)C)C(C)(C)C.Cl
• Canonical SMILES: NCCCOc1ccc(cc1C)C(C)(C)C.Cl
• InChI: InChI=1S/C14H23NO.ClH/c1-11-10-12(14(2,3)4)6-7-13(11)16-9-5-8-15;/h6-7,10H,5,8-9,15H2,1-4H3;1H
• InChIKey: ZZFQZQIQJBJDRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropoxy)-4-tert-butyl-2-methylbenzene hydrochloride
• IUPAC Traditional name: 1-(3-aminopropoxy)-4-tert-butyl-2-methylbenzene hydrochloride
• Synonyms: 1-(3-aminopropoxy)-4-tert-butyl-2-methylbenzene hydrochloride

Database IDs

• MDL Number: MFCD22378664
• PubChem SID: 164294853
• PubChem CID: 71756274

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.12070384
• LogD (pH = 7.4): 0.71908545
• Log P: 3.1370282
• Molar Refractivity: 69.0435 cm^3
• Polarizability: 27.140726 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.987

Product Information

• Purity: 95%