6-[[4-(1-aminoethyl)phenyl]methyl]-2,2-dimethyl-1,3-benzodioxin-4-one

C19H21NO3 — CID 175567102

IUPAC6-[[4-(1-aminoethyl)phenyl]methyl]-2,2-dimethyl-1,3-benzodioxin-4-one
SMILESCC(N)c1ccc(Cc2ccc3c(c2)C(=O)OC(C)(C)O3)cc1
InChIInChI=1S/C19H21NO3/c1-12(20)15-7-4-13(5-8-15)10-14-6-9-17-16(11-14)18(21)23-19(2,3)22-17/h4-9,11-12H,10,20H2,1-3H3
InChIKeyOYLXPSNYCAITAW-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.58
Rot. Bonds3

About 6-[[4-(1-aminoethyl)phenyl]methyl]-2,2-dimethyl-1,3-benzodioxin-4-one

6-[[4-(1-aminoethyl)phenyl]methyl]-2,2-dimethyl-1,3-benzodioxin-4-one (PubChem CID 175567102) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 6-[[4-(1-aminoethyl)phenyl]methyl]-2,2-dimethyl-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name6-[[4-(1-aminoethyl)phenyl]methyl]-2,2-dimethyl-1,3-benzodioxin-4-one
PubChem CID175567102
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name6-[[4-(1-aminoethyl)phenyl]methyl]-2,2-dimethyl-1,3-benzodioxin-4-one
SMILESCC(N)c1ccc(Cc2ccc3c(c2)C(=O)OC(C)(C)O3)cc1
InChIInChI=1S/C19H21NO3/c1-12(20)15-7-4-13(5-8-15)10-14-6-9-17-16(11-14)18(21)23-19(2,3)22-17/h4-9,11-12H,10,20H2,1-3H3
InChIKeyOYLXPSNYCAITAW-UHFFFAOYSA-N
XLogP3.58
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(1-aminoethyl)phenyl]methyl]-2,2-dimethyl-1,3-benzodioxin-4-one?
The IUPAC name of 6-[[4-(1-aminoethyl)phenyl]methyl]-2,2-dimethyl-1,3-benzodioxin-4-one (CID 175567102) is 6-[[4-(1-aminoethyl)phenyl]methyl]-2,2-dimethyl-1,3-benzodioxin-4-one.
What is the SMILES notation for 6-[[4-(1-aminoethyl)phenyl]methyl]-2,2-dimethyl-1,3-benzodioxin-4-one?
The canonical SMILES for 6-[[4-(1-aminoethyl)phenyl]methyl]-2,2-dimethyl-1,3-benzodioxin-4-one is CC(N)c1ccc(Cc2ccc3c(c2)C(=O)OC(C)(C)O3)cc1.
What is the InChIKey of 6-[[4-(1-aminoethyl)phenyl]methyl]-2,2-dimethyl-1,3-benzodioxin-4-one?
The InChIKey is OYLXPSNYCAITAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-12(20)15-7-4-13(5-8-15)10-14-6-9-17-16(11-14)18(21)23-19(2,3)22-17/h4-9,11-12H,10,20H2,1-3H3.
What are the key properties of 6-[[4-(1-aminoethyl)phenyl]methyl]-2,2-dimethyl-1,3-benzodioxin-4-one?
6-[[4-(1-aminoethyl)phenyl]methyl]-2,2-dimethyl-1,3-benzodioxin-4-one has a molecular weight of 311.38 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(1-aminoethyl)phenyl]methyl]-2,2-dimethyl-1,3-benzodioxin-4-one is sourced from PubChem (CID 175567102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).