2-(2,4-dimethylphenyl)ethan-1-amine

• ChemBase ID: 8462
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: c1c(cc(c(c1)CCN)C)C
• Canonical SMILES: NCCc1ccc(cc1C)C
• InChI: InChI=1S/C10H15N/c1-8-3-4-10(5-6-11)9(2)7-8/h3-4,7H,5-6,11H2,1-2H3
• InChIKey: VQGZTRKXOUWMAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethylphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(2,4-dimethylphenyl)ethanamine
• Synonyms: 2-(2,4-dimethylphenyl)ethan-1-amine; 2,4-Dimethylphenethylamine; 2-(2,4-DiMethylphenyl)ethanaMine

Database IDs

• CAS Number: 76935-60-9
• MDL Number: MFCD01310816
• PubChem SID: 160971769
• PubChem CID: 414339

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5970621
• LogD (pH = 7.4): 0.08241005
• Log P: 2.414518
• Molar Refractivity: 49.3688 cm^3
• Polarizability: 19.046846 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Boiling Point: 95°C/10mm
• Density: 0.95
• Hydrophobicity(logP): 2.381

Safety Information

• Storage Warning: IRRITANT-HARMFUL, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 95%; 98%