2-(2,5-dimethylphenyl)ethan-1-amine

• ChemBase ID: 8463
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: c1(ccc(c(c1)CCN)C)C
• Canonical SMILES: Cc1ccc(cc1CCN)C
• InChI: InChI=1S/C10H15N/c1-8-3-4-9(2)10(7-8)5-6-11/h3-4,7H,5-6,11H2,1-2H3
• InChIKey: RNEFNTMBBIKOFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(2,5-dimethylphenyl)ethanamine
• Synonyms: 2,5-Dimethylphenethylamine

Database IDs

• CAS Number: 23068-44-2
• MDL Number: MFCD01708273
• PubChem SID: 160971770
• PubChem CID: 211415

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.596187
• LogD (pH = 7.4): 0.09662098
• Log P: 2.414518
• Molar Refractivity: 49.3688 cm^3
• Polarizability: 19.046812 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108°C/5mm
• Density: 0.94

Safety Information

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

Product Information

• Purity: 98%