(1S)-1-(2,4,6-trimethylphenyl)ethan-1-amine

• ChemBase ID: 280668
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: c1(c(c(cc(c1)C)C)[C@@H](N)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)[C@@H](N)C
• InChI: InChI=1S/C11H17N/c1-7-5-8(2)11(10(4)12)9(3)6-7/h5-6,10H,12H2,1-4H3/t10-/m0/s1
• InChIKey: LVIICDKJNNIEQG-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2,4,6-trimethylphenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(2,4,6-trimethylphenyl)ethanamine
• Synonyms: (1S)-1-mesitylethanamine

Database IDs

• CAS Number: 20050-17-3
• MDL Number: MFCD06761843
• PubChem SID: 180666199
• PubChem CID: 13230650

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.045979507
• LogD (pH = 7.4): 0.7510601
• Log P: 3.0558534
• Molar Refractivity: 54.0738 cm^3
• Polarizability: 20.891123 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.8

Product Information

• Purity: 95%