1-(4-methylphenyl)butan-2-amine

• ChemBase ID: 125450
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: c1cc(C)ccc1CC(N)CC
• Canonical SMILES: CCC(Cc1ccc(cc1)C)N
• InChI: InChI=1S/C11H17N/c1-3-11(12)8-10-6-4-9(2)5-7-10/h4-7,11H,3,8,12H2,1-2H3
• InChIKey: STYLTFHVTUCTSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)butan-2-amine
• IUPAC Traditional name: 4-methylphenylisobutylamine
• Synonyms: 4-Methylphenylisobutylamine; 1-(4-methylphenyl)butan-2-amine

Database IDs

• CAS Number: 147702-26-9
• MDL Number: MFCD09998935
• PubChem SID: 162219800
• PubChem CID: 43566024
• Chemspider ID: 13914039
• Wikipedia Title: 4-Methylphenylisobutylamine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.18029696
• LogD (pH = 7.4): 0.33058622
• Log P: 2.8401942
• Molar Refractivity: 53.2704 cm^3
• Polarizability: 20.975855 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.77

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled (but may be covered under the Federal Analogue Act in the United States and under similar bills in other countries)

Product Information

• Purity: 95%