1-(4-tert-butylphenyl)cyclopentan-1-amine

• ChemBase ID: 242869
• Molecular Formular: C15H23N
• Molecular Mass: 217.34982
• Monoisotopic Mass: 217.18304974
• SMILES: C1(c2ccc(C(C)(C)C)cc2)(N)CCCC1
• Canonical SMILES: CC(c1ccc(cc1)C1(N)CCCC1)(C)C
• InChI: InChI=1S/C15H23N/c1-14(2,3)12-6-8-13(9-7-12)15(16)10-4-5-11-15/h6-9H,4-5,10-11,16H2,1-3H3
• InChIKey: PMTBIPCGTQPLGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butylphenyl)cyclopentan-1-amine
• IUPAC Traditional name: 1-(4-tert-butylphenyl)cyclopentan-1-amine
• Synonyms: 1-(4-tert-butylphenyl)cyclopentan-1-amine

Database IDs

• MDL Number: MFCD11899007
• PubChem SID: 164298779
• PubChem CID: 19709873

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9018727
• LogD (pH = 7.4): 1.4085909
• Log P: 3.9225411
• Molar Refractivity: 69.5001 cm^3
• Polarizability: 27.693787 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 4.382

Product Information

• Purity: 95%