methyl({3-[4-(propan-2-yl)phenyl]propyl})amine

• ChemBase ID: 808760
• Molecular Formular: C13H21N
• Molecular Mass: 191.31254
• Monoisotopic Mass: 191.16739968
• SMILES: N(C)CCCc1ccc(cc1)C(C)C
• Canonical SMILES: CNCCCc1ccc(cc1)C(C)C
• InChI: InChI=1S/C13H21N/c1-11(2)13-8-6-12(7-9-13)5-4-10-14-3/h6-9,11,14H,4-5,10H2,1-3H3
• InChIKey: WZYADCJQGUQWOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({3-[4-(propan-2-yl)phenyl]propyl})amine
• IUPAC Traditional name: [3-(4-isopropylphenyl)propyl](methyl)amine
• Synonyms: [3-(4-ISOPROPYL-PHENYL)-PROPYL]-METHYL-AMINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.28005916
• LogD (pH = 7.4): 0.78222054
• Log P: 3.5098336
• Molar Refractivity: 62.8528 cm^3
• Polarizability: 24.669075 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%