4-cyclopentyl-4-ethylhexan-1-amine

• ChemBase ID: 275227
• Molecular Formular: C13H27N
• Molecular Mass: 197.36018
• Monoisotopic Mass: 197.21434987
• SMILES: C(C1CCCC1)(CC)(CC)CCCN
• Canonical SMILES: NCCCC(C1CCCC1)(CC)CC
• InChI: InChI=1S/C13H27N/c1-3-13(4-2,10-7-11-14)12-8-5-6-9-12/h12H,3-11,14H2,1-2H3
• InChIKey: GVHYJBNGXJUFPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopentyl-4-ethylhexan-1-amine
• IUPAC Traditional name: 4-cyclopentyl-4-ethylhexan-1-amine
• Synonyms: 4-cyclopentyl-4-ethylhexan-1-amine

Database IDs

• MDL Number: MFCD18839135
• PubChem SID: 164331137
• PubChem CID: 54593589

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7522361
• LogD (pH = 7.4): 1.172386
• Log P: 3.7762115
• Molar Refractivity: 63.1685 cm^3
• Polarizability: 25.527151 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.87

Product Information

• Purity: 95%