1-(3,5-dimethylphenyl)propan-2-amine hydrochloride

• ChemBase ID: 283167
• Molecular Formular: C11H18ClN
• Molecular Mass: 199.72032
• Monoisotopic Mass: 199.11277726
• SMILES: c1(cc(cc(c1)C)C)CC(N)C.Cl
• Canonical SMILES: CC(Cc1cc(C)cc(c1)C)N.Cl
• InChI: InChI=1S/C11H17N.ClH/c1-8-4-9(2)6-11(5-8)7-10(3)12;/h4-6,10H,7,12H2,1-3H3;1H
• InChIKey: LOYGTLHOQYZFEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441760
• PubChem SID: 180668698
• PubChem CID: 54595649

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.1882398
• LogD (pH = 7.4): 0.34888515
• Log P: 2.8310933
• Molar Refractivity: 53.7876 cm^3
• Polarizability: 20.894045 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 2.74

Product Information

• Purity: 95%