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

• ChemBase ID: 139836
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: Cc1cc(c(c(c1)C)CCN)C
• Canonical SMILES: NCCc1c(C)cc(cc1C)C
• InChI: InChI=1S/C11H17N/c1-8-6-9(2)11(4-5-12)10(3)7-8/h6-7H,4-5,12H2,1-3H3
• InChIKey: QUIIKTQSGAWIAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4,6-trimethylphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(2,4,6-trimethylphenyl)ethanamine
• Synonyms: 2,4,6-Trimethylbenzeneethanamine hydrochloride; 2,4,6-Trimethylphenethylamine hydrochloride; 2-(2,4,6-trimethylphenyl)ethan-1-amine; 2,4,6-Trimethylbenzeneethanamine 盐酸盐; 2,4,6-三甲基苯乙胺 盐酸盐

Database IDs

• CAS Number: 3167-10-0; 76935-65-4
• MDL Number: MFCD04039744
• PubChem SID: 24884535; 162234084
• PubChem CID: 417589

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.08427151
• LogD (pH = 7.4): 0.5853072
• Log P: 2.9279397
• Molar Refractivity: 54.41 cm^3
• Polarizability: 20.811857 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 296-305 °C
• Hydrophobicity(logP): 2.83

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C11H17N · HCl

DETAILS

Sigma Aldrich - 661651

Packaging
1, 10 g in glass bottle