ethyl[1-(4-methylphenyl)butan-2-yl]amine

• ChemBase ID: 283306
• Molecular Formular: C13H21N
• Molecular Mass: 191.31254
• Monoisotopic Mass: 191.16739968
• SMILES: c1(CC(NCC)CC)ccc(cc1)C
• Canonical SMILES: CCNC(Cc1ccc(cc1)C)CC
• InChI: InChI=1S/C13H21N/c1-4-13(14-5-2)10-12-8-6-11(3)7-9-12/h6-9,13-14H,4-5,10H2,1-3H3
• InChIKey: HIIBPRPOERTBOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[1-(4-methylphenyl)butan-2-yl]amine
• IUPAC Traditional name: ethyl[1-(4-methylphenyl)butan-2-yl]amine
• Synonyms: ethyl[1-(4-methylphenyl)butan-2-yl]amine

Database IDs

• MDL Number: MFCD12154536
• PubChem SID: 180668837
• PubChem CID: 54595717

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.396027
• LogD (pH = 7.4): 0.79617894
• Log P: 3.6295826
• Molar Refractivity: 62.7936 cm^3
• Polarizability: 24.669855 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.445

Product Information

• Purity: 95%