2-methyl-1-[4-(propan-2-yl)phenyl]propan-2-amine

• ChemBase ID: 804239
• Molecular Formular: C13H21N
• Molecular Mass: 191.31254
• Monoisotopic Mass: 191.16739968
• SMILES: NC(Cc1ccc(cc1)C(C)C)(C)C
• Canonical SMILES: CC(c1ccc(cc1)CC(N)(C)C)C
• InChI: InChI=1S/C13H21N/c1-10(2)12-7-5-11(6-8-12)9-13(3,4)14/h5-8,10H,9,14H2,1-4H3
• InChIKey: CPNNQIURQAQQSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[4-(propan-2-yl)phenyl]propan-2-amine
• IUPAC Traditional name: 1-(4-isopropylphenyl)-2-methylpropan-2-amine
• Synonyms: 2-(4-ISOPROPYL-PHENYL)-1,1-DIMETHYL-ETHYLAMINE

Database IDs

• CAS Number: 100522-09-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.30469412
• LogD (pH = 7.4): 0.689438
• Log P: 3.3298364
• Molar Refractivity: 62.5342 cm^3
• Polarizability: 24.667957 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%