N-{2-[2-(propan-2-yl)phenoxy]ethyl}naphthalen-1-amine

• ChemBase ID: 29205
• Molecular Formular: C21H23NO
• Molecular Mass: 305.41342
• Monoisotopic Mass: 305.17796436
• SMILES: c1(c(OCCNc2c3c(ccc2)cccc3)cccc1)C(C)C
• Canonical SMILES: CC(c1ccccc1OCCNc1cccc2c1cccc2)C
• InChI: InChI=1S/C21H23NO/c1-16(2)18-10-5-6-13-21(18)23-15-14-22-20-12-7-9-17-8-3-4-11-19(17)20/h3-13,16,22H,14-15H2,1-2H3
• InChIKey: SBCKTMWZBRPXQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(propan-2-yl)phenoxy]ethyl}naphthalen-1-amine
• IUPAC Traditional name: N-[2-(2-isopropylphenoxy)ethyl]naphthalen-1-amine
• Synonyms: N-[2-(2-Isopropylphenoxy)ethyl]-1-naphthalenamine

Database IDs

• MDL Number: MFCD10687823
• PubChem SID: 160992512
• PubChem CID: 28308473

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3180256
• LogD (pH = 7.4): 5.3244767
• Log P: 5.3245597
• Molar Refractivity: 97.445 cm^3
• Polarizability: 38.512794 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