naphthalen-2-ylmethanamine hydrate hydrochloride

• ChemBase ID: 257657
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: c12cc(ccc1cccc2)CN.Cl.O
• Canonical SMILES: NCc1ccc2c(c1)cccc2.O.Cl
• InChI: InChI=1S/C11H11N.ClH.H2O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9;;/h1-7H,8,12H2;1H;1H2
• InChIKey: HHYASHYRKMWKRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalen-2-ylmethanamine hydrate hydrochloride
• IUPAC Traditional name: naphthalen-2-ylmethanamine hydrate hydrochloride
• Synonyms: 1-(2-naphthyl)methanamine hydrochloride hydrate

Database IDs

• MDL Number: MFCD11505515
• PubChem SID: 164313567
• PubChem CID: 42937396

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8941058
• LogD (pH = 7.4): 0.08524335
• Log P: 2.088491
• Molar Refractivity: 50.9816 cm^3
• Polarizability: 21.39968 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 286 - 288°C
• Hydrophobicity(logP): 2.268

Product Information

• Purity: 95%