[2-(cyclohex-1-en-1-yl)ethyl](pyridin-4-ylmethyl)amine hydrochloride

• ChemBase ID: 123953
• Molecular Formular: C14H21ClN2
• Molecular Mass: 252.78294
• Monoisotopic Mass: 252.13932636
• SMILES: C1(=CCCCC1)CCNCc1ccncc1.Cl
• Canonical SMILES: C1CCC(=CC1)CCNCc1ccncc1.Cl
• InChI: InChI=1S/C14H20N2.ClH/c1-2-4-13(5-3-1)6-11-16-12-14-7-9-15-10-8-14;/h4,7-10,16H,1-3,5-6,11-12H2;1H
• InChIKey: LZAABMWIYURXGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(cyclohex-1-en-1-yl)ethyl](pyridin-4-ylmethyl)amine hydrochloride
• IUPAC Traditional name: [2-(cyclohex-1-en-1-yl)ethyl](pyridin-4-ylmethyl)amine hydrochloride
• Synonyms: 2-(cyclohex-1-en-1-yl)-N-(pyridin-4-ylmethyl)ethanamine hydrochloride

Database IDs

• PubChem SID: 162218306
• PubChem CID: 17206479

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7864686
• LogD (pH = 7.4): 0.2991109
• Log P: 2.389241
• Molar Refractivity: 68.4221 cm^3
• Polarizability: 26.60194 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl