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

• ChemBase ID: 280722
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: c1(ccc(cc1)C(C)C)[C@@H](N)C
• Canonical SMILES: CC(c1ccc(cc1)[C@@H](N)C)C
• InChI: InChI=1S/C11H17N/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-9H,12H2,1-3H3/t9-/m0/s1
• InChIKey: UHAQMLODFYUKOM-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[4-(propan-2-yl)phenyl]ethan-1-amine
• IUPAC Traditional name: (1S)-1-(4-isopropylphenyl)ethanamine
• Synonyms: (1S)-1-(4-isopropylphenyl)ethanamine

Database IDs

• CAS Number: 68285-22-3
• MDL Number: MFCD06762199
• PubChem SID: 180666253
• PubChem CID: 2512963

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.2476464
• LogD (pH = 7.4): 0.4804491
• Log P: 2.7605984
• Molar Refractivity: 53.141 cm^3
• Polarizability: 21.053196 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.83

Product Information

• Purity: 95%