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

• ChemBase ID: 26201
• Molecular Formular: C13H21N
• Molecular Mass: 191.31254
• Monoisotopic Mass: 191.16739968
• SMILES: c1(ccc(cc1)C(CC)C)C(N)CC
• Canonical SMILES: CCC(c1ccc(cc1)C(CC)N)C
• InChI: InChI=1S/C13H21N/c1-4-10(3)11-6-8-12(9-7-11)13(14)5-2/h6-10,13H,4-5,14H2,1-3H3
• InChIKey: ZWAQCNBCIIPMGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(butan-2-yl)phenyl]propan-1-amine
• IUPAC Traditional name: 1-[4-(sec-butyl)phenyl]propan-1-amine
• Synonyms: 1-(4-sec-Butylphenyl)propan-1-amine

Database IDs

• MDL Number: MFCD03419312
• PubChem SID: 160989508
• PubChem CID: 17024847

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.71748215
• LogD (pH = 7.4): 1.4176855
• Log P: 3.7276895
• Molar Refractivity: 62.266 cm^3
• Polarizability: 24.746923 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false