(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)[(3,5-dimethoxyphenyl)methyl]amine hydrochloride

• ChemBase ID: 181935
• Molecular Formular: C19H24ClNO3
• Molecular Mass: 349.85176
• Monoisotopic Mass: 349.14447131
• SMILES: c12C(OCCc1cccc2)CNCc1cc(cc(c1)OC)OC.Cl
• Canonical SMILES: COc1cc(CNCC2OCCc3c2cccc3)cc(c1)OC.Cl
• InChI: InChI=1S/C19H23NO3.ClH/c1-21-16-9-14(10-17(11-16)22-2)12-20-13-19-18-6-4-3-5-15(18)7-8-23-19;/h3-6,9-11,19-20H,7-8,12-13H2,1-2H3;1H
• InChIKey: IZVDHNXWOGYJCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dihydro-1H-2-benzopyran-1-ylmethyl)[(3,5-dimethoxyphenyl)methyl]amine hydrochloride
• IUPAC Traditional name: (3,4-dihydro-1H-2-benzopyran-1-ylmethyl)[(3,5-dimethoxyphenyl)methyl]amine hydrochloride

Database IDs

• PubChem SID: 164237845
• PubChem CID: 52993220

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.008042986
• LogD (pH = 7.4): 1.5140263
• Log P: 2.9934053
• Molar Refractivity: 90.8683 cm^3
• Polarizability: 35.57091 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds