4-[(4-aminonaphthalen-1-yl)oxy]butanenitrile

• ChemBase ID: 237775
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: c12c(c(ccc1N)OCCCC#N)cccc2
• Canonical SMILES: N#CCCCOc1ccc(c2c1cccc2)N
• InChI: InChI=1S/C14H14N2O/c15-9-3-4-10-17-14-8-7-13(16)11-5-1-2-6-12(11)14/h1-2,5-8H,3-4,10,16H2
• InChIKey: KLCSOYSBIDXZQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-aminonaphthalen-1-yl)oxy]butanenitrile
• IUPAC Traditional name: 4-[(4-aminonaphthalen-1-yl)oxy]butanenitrile
• Synonyms: 4-[(4-aminonaphthalen-1-yl)oxy]butanenitrile

Database IDs

• MDL Number: MFCD18998450
• PubChem SID: 164293685
• PubChem CID: 63690125

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9844577
• LogD (pH = 7.4): 2.037018
• Log P: 2.0377314
• Molar Refractivity: 68.1901 cm^3
• Polarizability: 26.89291 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.995

Product Information

• Purity: 95%