1-[(cyclopentylamino)methyl]naphthalen-2-ol hydrochloride

• ChemBase ID: 272197
• Molecular Formular: C16H20ClNO
• Molecular Mass: 277.7891
• Monoisotopic Mass: 277.12334195
• SMILES: c1(c2c(ccc1O)cccc2)CNC1CCCC1.Cl
• Canonical SMILES: Oc1ccc2c(c1CNC1CCCC1)cccc2.Cl
• InChI: InChI=1S/C16H19NO.ClH/c18-16-10-9-12-5-1-4-8-14(12)15(16)11-17-13-6-2-3-7-13;/h1,4-5,8-10,13,17-18H,2-3,6-7,11H2;1H
• InChIKey: UYUBECDFCMMLDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(cyclopentylamino)methyl]naphthalen-2-ol hydrochloride
• IUPAC Traditional name: 1-[(cyclopentylamino)methyl]naphthalen-2-ol hydrochloride
• Synonyms: 1-[(cyclopentylamino)methyl]naphthalen-2-ol hydrochloride

Database IDs

• MDL Number: MFCD18089526
• PubChem SID: 164328107
• PubChem CID: 50988801

CALCULATED PROPERTIES

• Acid pKa: 7.932227
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.49695575
• LogD (pH = 7.4): 1.8051556
• Log P: 2.4140363
• Molar Refractivity: 74.1503 cm^3
• Polarizability: 30.38045 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 3.439

Product Information

• Purity: 95%