2-(3,4-dimethylphenyl)ethan-1-amine

• ChemBase ID: 8464
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: c1c(c(cc(c1)CCN)C)C
• Canonical SMILES: NCCc1ccc(c(c1)C)C
• InChI: InChI=1S/C10H15N/c1-8-3-4-10(5-6-11)7-9(8)2/h3-4,7H,5-6,11H2,1-2H3
• InChIKey: IQXUVSNUSQIQCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethylphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(3,4-dimethylphenyl)ethanamine
• Synonyms: 3,4-Dimethylphenethylamine; 2-(3,4-DiMethylphenyl)ethanaMine

Database IDs

• CAS Number: 17283-14-6
• MDL Number: MFCD01310818
• PubChem SID: 160971771
• PubChem CID: 410083

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5966468
• LogD (pH = 7.4): 0.08920928
• Log P: 2.414518
• Molar Refractivity: 49.3688 cm^3
• Polarizability: 19.046782 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110°C/15mm
• Density: 0.94

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%