1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[methyl(1-phenylethyl)amino]ethanol

C21H27NO3 — CID 140709034

IUPAC1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[methyl(1-phenylethyl)amino]ethanol
SMILESCC(c1ccccc1)N(C)CC(O)c1ccc2c(c1)COC(C)(C)O2
InChIInChI=1S/C21H27NO3/c1-15(16-8-6-5-7-9-16)22(4)13-19(23)17-10-11-20-18(12-17)14-24-21(2,3)25-20/h5-12,15,19,23H,13-14H2,1-4H3
InChIKeyGIBDFCHPWHCTLW-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.06
Rot. Bonds5

About 1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[methyl(1-phenylethyl)amino]ethanol

1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[methyl(1-phenylethyl)amino]ethanol (PubChem CID 140709034) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[methyl(1-phenylethyl)amino]ethanol.

Molecular Properties

Compound Name1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[methyl(1-phenylethyl)amino]ethanol
PubChem CID140709034
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[methyl(1-phenylethyl)amino]ethanol
SMILESCC(c1ccccc1)N(C)CC(O)c1ccc2c(c1)COC(C)(C)O2
InChIInChI=1S/C21H27NO3/c1-15(16-8-6-5-7-9-16)22(4)13-19(23)17-10-11-20-18(12-17)14-24-21(2,3)25-20/h5-12,15,19,23H,13-14H2,1-4H3
InChIKeyGIBDFCHPWHCTLW-UHFFFAOYSA-N
XLogP4.06
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[methyl(1-phenylethyl)amino]ethanol?
The IUPAC name of 1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[methyl(1-phenylethyl)amino]ethanol (CID 140709034) is 1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[methyl(1-phenylethyl)amino]ethanol.
What is the SMILES notation for 1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[methyl(1-phenylethyl)amino]ethanol?
The canonical SMILES for 1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[methyl(1-phenylethyl)amino]ethanol is CC(c1ccccc1)N(C)CC(O)c1ccc2c(c1)COC(C)(C)O2.
What is the InChIKey of 1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[methyl(1-phenylethyl)amino]ethanol?
The InChIKey is GIBDFCHPWHCTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-15(16-8-6-5-7-9-16)22(4)13-19(23)17-10-11-20-18(12-17)14-24-21(2,3)25-20/h5-12,15,19,23H,13-14H2,1-4H3.
What are the key properties of 1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[methyl(1-phenylethyl)amino]ethanol?
1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[methyl(1-phenylethyl)amino]ethanol has a molecular weight of 341.45 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[methyl(1-phenylethyl)amino]ethanol is sourced from PubChem (CID 140709034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).