N-[2-(2-chlorophenoxy)propyl]-2-(propan-2-yl)aniline

• ChemBase ID: 29436
• Molecular Formular: C18H22ClNO
• Molecular Mass: 303.82638
• Monoisotopic Mass: 303.13899201
• SMILES: c1(OC(CNc2c(C(C)C)cccc2)C)c(Cl)cccc1
• Canonical SMILES: CC(Oc1ccccc1Cl)CNc1ccccc1C(C)C
• InChI: InChI=1S/C18H22ClNO/c1-13(2)15-8-4-6-10-17(15)20-12-14(3)21-18-11-7-5-9-16(18)19/h4-11,13-14,20H,12H2,1-3H3
• InChIKey: CPWAFZDJTJMIQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-chlorophenoxy)propyl]-2-(propan-2-yl)aniline
• IUPAC Traditional name: N-[2-(2-chlorophenoxy)propyl]-2-isopropylaniline
• Synonyms: N-[2-(2-Chlorophenoxy)propyl]-2-isopropylaniline

Database IDs

• MDL Number: MFCD10688037
• PubChem SID: 160992743
• PubChem CID: 46736296

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.343415
• LogD (pH = 7.4): 5.3555455
• Log P: 5.3557024
• Molar Refractivity: 90.2184 cm^3
• Polarizability: 34.600964 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false