(1-cyclohexylpropan-2-yl)(2H3)methylamine hydrochloride

• ChemBase ID: 177048
• Molecular Formular: C10H22ClN
• Molecular Mass: 191.74138
• Monoisotopic Mass: 191.14407739
• SMILES: C1CCCC(C1)CC(C)NC.Cl
• Canonical SMILES: CNC(CC1CCCCC1)C.Cl
• InChI: InChI=1S/C10H21N.ClH/c1-9(11-2)8-10-6-4-3-5-7-10;/h9-11H,3-8H2,1-2H3;1H
• InChIKey: WLEGHNSHAIHZPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-cyclohexylpropan-2-yl)(^2H₃)methylamine hydrochloride
• IUPAC Traditional name: (1-cyclohexylpropan-2-yl)(^2H₃)methylamine hydrochloride
• Synonyms: N,α-Dimethylcyclohexaneethanamine-d3 Hydrochloride; (±)-Propylhexedrine-d3 Hydrochloride; Benzedrex-d3 Hydrochloride; Cyclohexyl(isopropyl)methylammonium-d3 Chloride; Cyclohexylisopropylmethylamine-d3 Hydrochloride; Eventin-d3 Hydrochloride; NSC 170998-d3; NSC 27110-d3; Propylhexedrine-d3 Hydrochloride; dl-Propylhexedrine-d3 Hydrochloride; DL-Propylhexedrine-d3 Hydrochloride

Database IDs

• PubChem SID: 164232958
• PubChem CID: 71751849

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.53163725
• LogD (pH = 7.4): -0.22243364
• Log P: 2.7045949
• Molar Refractivity: 49.5352 cm^3
• Polarizability: 19.986317 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P837152

Labelled Propylhexedrine (P837152). Adrenergic (vasoconstrictor); decongestant (nasal).

REFERENCES

• Midha, K.K., et al.: Xenobiotica, 4, 627 (1974)
• Dutt, M.C., et al.: J. Chromatogr., 248, 115 (1974)