N-octyl-2-(propan-2-yl)aniline

• ChemBase ID: 29438
• Molecular Formular: C17H29N
• Molecular Mass: 247.41886
• Monoisotopic Mass: 247.22999993
• SMILES: c1(c(NCCCCCCCC)cccc1)C(C)C
• Canonical SMILES: CCCCCCCCNc1ccccc1C(C)C
• InChI: InChI=1S/C17H29N/c1-4-5-6-7-8-11-14-18-17-13-10-9-12-16(17)15(2)3/h9-10,12-13,15,18H,4-8,11,14H2,1-3H3
• InChIKey: AZBLBWIXKCRXMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-octyl-2-(propan-2-yl)aniline
• IUPAC Traditional name: 2-isopropyl-N-octylaniline
• Synonyms: 2-Isopropyl-N-octylaniline

Database IDs

• MDL Number: MFCD10688039
• PubChem SID: 160992745
• PubChem CID: 43129217

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.7342443
• LogD (pH = 7.4): 5.7924123
• Log P: 5.7932067
• Molar Refractivity: 82.7202 cm^3
• Polarizability: 31.730953 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false