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

• ChemBase ID: 276953
• Molecular Formular: C17H26N2
• Molecular Mass: 258.40174
• Monoisotopic Mass: 258.20959884
• SMILES: N1(c2cc(NC3CCC(CC3)C)ccc2)CCCC1
• Canonical SMILES: CC1CCC(CC1)Nc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C17H26N2/c1-14-7-9-15(10-8-14)18-16-5-4-6-17(13-16)19-11-2-3-12-19/h4-6,13-15,18H,2-3,7-12H2,1H3
• InChIKey: MMWCRKPFKGSAEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12834955
• PubChem SID: 164332863
• PubChem CID: 53531436

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6904278
• LogD (pH = 7.4): 4.039263
• Log P: 4.046155
• Molar Refractivity: 83.7842 cm^3
• Polarizability: 31.441847 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.47

Product Information

• Purity: 95%