1-(4-propylphenyl)ethan-1-amine

• ChemBase ID: 26209
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: c1(ccc(cc1)CCC)C(N)C
• Canonical SMILES: CCCc1ccc(cc1)C(N)C
• InChI: InChI=1S/C11H17N/c1-3-4-10-5-7-11(8-6-10)9(2)12/h5-9H,3-4,12H2,1-2H3
• InChIKey: JJHHWCQQAOZVKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-propylphenyl)ethan-1-amine
• IUPAC Traditional name: 1-(4-propylphenyl)ethanamine
• Synonyms: 1-(4-Propylphenyl)ethanamine

Database IDs

• CAS Number: 91339-01-4
• MDL Number: MFCD02244560
• PubChem SID: 160989516
• PubChem CID: 3796995

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.09029923
• LogD (pH = 7.4): 0.6350079
• Log P: 2.918148
• Molar Refractivity: 53.1934 cm^3
• Polarizability: 21.053904 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false