benzyl[2-(cyclohex-1-en-1-yl)ethyl]amine hydrochloride

• ChemBase ID: 21790
• Molecular Formular: C15H22ClN
• Molecular Mass: 251.79488
• Monoisotopic Mass: 251.14407739
• SMILES: C1(=CCCCC1)CCNCc1ccccc1.Cl
• Canonical SMILES: C1CCC(=CC1)CCNCc1ccccc1.Cl
• InChI: InChI=1S/C15H21N.ClH/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15;/h2,5-7,9-10,16H,1,3-4,8,11-13H2;1H
• InChIKey: OJNRDADFRUXXSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[2-(cyclohex-1-en-1-yl)ethyl]amine hydrochloride
• IUPAC Traditional name: benzyl[2-(cyclohex-1-en-1-yl)ethyl]amine hydrochloride
• Synonyms: N-Benzyl-N-(2-cyclohex-1-en-1-ylethyl)-aminehydrochloride

Database IDs

• MDL Number: MFCD03930931
• PubChem SID: 160985097
• PubChem CID: 11948838

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.39701158
• LogD (pH = 7.4): 1.2147077
• Log P: 3.6069133
• Molar Refractivity: 70.579 cm^3
• Polarizability: 27.549952 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false