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

• ChemBase ID: 280685
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: c1(c(ccc(c1)C)C)[C@@H](N)C
• Canonical SMILES: Cc1ccc(c(c1)[C@@H](N)C)C
• InChI: InChI=1S/C10H15N/c1-7-4-5-8(2)10(6-7)9(3)11/h4-6,9H,11H2,1-3H3/t9-/m0/s1
• InChIKey: ULGHUDXDTMIEAM-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4187-33-1
• MDL Number: MFCD08057325
• PubChem SID: 180666216
• PubChem CID: 7047659

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.46680194
• LogD (pH = 7.4): 0.24747726
• Log P: 2.542432
• Molar Refractivity: 49.0326 cm^3
• Polarizability: 19.12565 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.351

Product Information

• Purity: 95%