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

• ChemBase ID: 265141
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: c1(c(cc(cc1)C)C)[C@@H](N)C
• Canonical SMILES: Cc1ccc(c(c1)C)[C@@H](N)C
• InChI: InChI=1S/C10H15N/c1-7-4-5-10(9(3)11)8(2)6-7/h4-6,9H,11H2,1-3H3/t9-/m0/s1
• InChIKey: LFJDRMQPKZCUNL-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2,4-dimethylphenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(2,4-dimethylphenyl)ethanamine
• Synonyms: (1S)-1-(2,4-dimethylphenyl)ethan-1-amine

Database IDs

• MDL Number: MFCD06761866
• PubChem SID: 164321051
• PubChem CID: 40433458

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.46690473
• LogD (pH = 7.4): 0.24591133
• Log P: 2.542432
• Molar Refractivity: 49.0326 cm^3
• Polarizability: 19.125973 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%