2-methyl-1-(4-propylphenyl)propan-1-amine hydrochloride

• ChemBase ID: 268585
• Molecular Formular: C13H22ClN
• Molecular Mass: 227.77348
• Monoisotopic Mass: 227.14407739
• SMILES: C(c1ccc(cc1)CCC)(N)C(C)C.Cl
• Canonical SMILES: CCCc1ccc(cc1)C(C(C)C)N.Cl
• InChI: InChI=1S/C13H21N.ClH/c1-4-5-11-6-8-12(9-7-11)13(14)10(2)3;/h6-10,13H,4-5,14H2,1-3H3;1H
• InChIKey: TWWMIXSBUYEUIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(4-propylphenyl)propan-1-amine hydrochloride
• IUPAC Traditional name: 2-methyl-1-(4-propylphenyl)propan-1-amine hydrochloride
• Synonyms: 2-methyl-1-(4-propylphenyl)propan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD16622153
• PubChem SID: 164324495
• PubChem CID: 47003360

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.79281366
• LogD (pH = 7.4): 1.4524524
• Log P: 3.8056433
• Molar Refractivity: 62.189 cm^3
• Polarizability: 24.74777 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 3.888

Product Information

• Purity: 95%