benzyl(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amine hydrochloride

• ChemBase ID: 181742
• Molecular Formular: C17H20ClNO
• Molecular Mass: 289.7998
• Monoisotopic Mass: 289.12334195
• SMILES: c12C(OCCc1cccc2)CNCc1ccccc1.Cl
• Canonical SMILES: c1ccc(cc1)CNCC1OCCc2c1cccc2.Cl
• InChI: InChI=1S/C17H19NO.ClH/c1-2-6-14(7-3-1)12-18-13-17-16-9-5-4-8-15(16)10-11-19-17;/h1-9,17-18H,10-13H2;1H
• InChIKey: YNAKMMWEAPMBCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amine hydrochloride
• IUPAC Traditional name: benzyl(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amine hydrochloride

Database IDs

• PubChem SID: 164237652
• PubChem CID: 45127855

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.20537207
• LogD (pH = 7.4): 1.5492712
• Log P: 3.3087478
• Molar Refractivity: 77.9419 cm^3
• Polarizability: 30.583406 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds