(1S)-1-(4-tert-butylphenyl)ethan-1-amine

• ChemBase ID: 77742
• Molecular Formular: C12H19N
• Molecular Mass: 177.28596
• Monoisotopic Mass: 177.15174961
• SMILES: N[C@H](c1ccc(cc1)C(C)(C)C)C
• Canonical SMILES: C[C@@H](c1ccc(cc1)C(C)(C)C)N
• InChI: InChI=1S/C12H19N/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-9H,13H2,1-4H3/t9-/m0/s1
• InChIKey: HZUDLUBTTHIVTP-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(4-tert-butylphenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(4-tert-butylphenyl)ethanamine
• Synonyms: (1S)-1-(4-tert-butylphenyl)ethanamine; (S)-1-(4-tert-Butylphenyl)ethylamine; (S)-4-tert-Butyl-alpha-methylbenzylamine

Database IDs

• CAS Number: 511256-37-4
• MDL Number: MFCD06762044
• PubChem SID: 162042611
• PubChem CID: 7026229

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.05267709
• LogD (pH = 7.4): 0.78454924
• Log P: 3.0606456
• Molar Refractivity: 57.6161 cm^3
• Polarizability: 22.899282 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.229

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%