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

• ChemBase ID: 280736
• Molecular Formular: C12H19N
• Molecular Mass: 177.28596
• Monoisotopic Mass: 177.15174961
• SMILES: c1(ccc(cc1)CCCC)[C@@H](N)C
• Canonical SMILES: CCCCc1ccc(cc1)[C@@H](N)C
• InChI: InChI=1S/C12H19N/c1-3-4-5-11-6-8-12(9-7-11)10(2)13/h6-10H,3-5,13H2,1-2H3/t10-/m0/s1
• InChIKey: RBWVBFNOIKOLSE-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(4-butylphenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(4-butylphenyl)ethanamine
• Synonyms: (1S)-1-(4-butylphenyl)ethanamine

Database IDs

• MDL Number: MFCD06761795
• PubChem SID: 180666267
• PubChem CID: 40465662

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.35427654
• LogD (pH = 7.4): 1.0796816
• Log P: 3.3627167
• Molar Refractivity: 57.7944 cm^3
• Polarizability: 22.900856 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.489

Product Information

• Purity: 95%