N-(4-ethylcyclohexyl)-3-(pyrrolidin-1-yl)aniline

• ChemBase ID: 276996
• Molecular Formular: C18H28N2
• Molecular Mass: 272.42832
• Monoisotopic Mass: 272.22524891
• SMILES: N1(c2cc(NC3CCC(CC3)CC)ccc2)CCCC1
• Canonical SMILES: CCC1CCC(CC1)Nc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C18H28N2/c1-2-15-8-10-16(11-9-15)19-17-6-5-7-18(14-17)20-12-3-4-13-20/h5-7,14-16,19H,2-4,8-13H2,1H3
• InChIKey: KVPODSQWCGAUSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethylcyclohexyl)-3-(pyrrolidin-1-yl)aniline
• IUPAC Traditional name: N-(4-ethylcyclohexyl)-3-(pyrrolidin-1-yl)aniline
• Synonyms: N-(4-ethylcyclohexyl)-3-(pyrrolidin-1-yl)aniline

Database IDs

• MDL Number: MFCD19686285
• PubChem SID: 164332906
• PubChem CID: 53531571

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1444607
• LogD (pH = 7.4): 4.484096
• Log P: 4.4907236
• Molar Refractivity: 88.3852 cm^3
• Polarizability: 33.28814 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.999

Product Information

• Purity: 95%