(1-amino-2-ethylbutyl)benzene

• ChemBase ID: 257363
• Molecular Formular: C12H19N
• Molecular Mass: 177.28596
• Monoisotopic Mass: 177.15174961
• SMILES: C(c1ccccc1)(N)C(CC)CC
• Canonical SMILES: CCC(C(c1ccccc1)N)CC
• InChI: InChI=1S/C12H19N/c1-3-10(4-2)12(13)11-8-6-5-7-9-11/h5-10,12H,3-4,13H2,1-2H3
• InChIKey: SVTUEYIAFUBWHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-amino-2-ethylbutyl)benzene
• IUPAC Traditional name: (1-amino-2-ethylbutyl)benzene
• Synonyms: 2-ethyl-1-phenylbutan-1-amine

Database IDs

• MDL Number: MFCD09812825
• PubChem SID: 164313273
• PubChem CID: 24688497

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.2815266
• LogD (pH = 7.4): 0.9744846
• Log P: 3.2922218
• Molar Refractivity: 57.1478 cm^3
• Polarizability: 22.984274 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.389

Product Information

• Purity: 95%