1-(naphthalen-2-yl)ethan-1-amine

• ChemBase ID: 26804
• Molecular Formular: C12H13N
• Molecular Mass: 171.23832
• Monoisotopic Mass: 171.10479942
• SMILES: c1(cc2c(cc1)cccc2)C(N)C
• Canonical SMILES: CC(c1ccc2c(c1)cccc2)N
• InChI: InChI=1S/C12H13N/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-9H,13H2,1H3
• InChIKey: KHSYYLCXQKCYQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalen-2-yl)ethan-1-amine
• IUPAC Traditional name: 1-(naphthalen-2-yl)ethanamine
• Synonyms: 1-(2-Naphthyl)ethanamine

Database IDs

• CAS Number: 1201-74-7
• MDL Number: MFCD00014321
• PubChem SID: 160990111
• PubChem CID: 3857145

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.49749792
• LogD (pH = 7.4): 0.3018275
• Log P: 2.505066
• Molar Refractivity: 55.4004 cm^3
• Polarizability: 23.241978 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42°C
• Hydrophobicity(logP): 2.577

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%