1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate

C17H17NO4 — CID 6459912

IUPAC1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H17NO4/c1-18(2)14-6-4-13(5-7-14)17(19)20-10-12-3-8-15-16(9-12)22-11-21-15/h3-9H,10-11H2,1-2H3
InChIKeyOKNZDOCGFGZFJL-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.84
Rot. Bonds4

About 1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate

1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate (PubChem CID 6459912) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate
PubChem CID6459912
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H17NO4/c1-18(2)14-6-4-13(5-7-14)17(19)20-10-12-3-8-15-16(9-12)22-11-21-15/h3-9H,10-11H2,1-2H3
InChIKeyOKNZDOCGFGZFJL-UHFFFAOYSA-N
XLogP2.84
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate
CID 7891886
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
bis(1,3-benzodioxol-5-ylmethyl) pyridine-3,5-dicarboxylate
CID 69355185
1,3-benzodioxol-5-ylmethyl (4S)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1036246
bis(1,3-benzodioxol-5-ylmethyl) 1-methylpyrrole-2,4-dicarboxylate
CID 10216752
(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556848
1,3-benzodioxol-5-ylmethyl 4-(tetrazol-1-yl)benzoate
CID 7500782
1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methanone
CID 146006397
1,3-benzodioxol-5-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate
CID 7377152
2-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
CID 75404810
bis(1,3-benzodioxol-5-ylmethyl) pyrimidine-4,6-dicarboxylate
CID 10113884
1,3-benzodioxol-5-ylmethyl 4-(methylamino)-3-nitrobenzoate
CID 7257393

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate (CID 6459912) is 1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate is CN(C)c1ccc(C(=O)OCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate?
The InChIKey is OKNZDOCGFGZFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-18(2)14-6-4-13(5-7-14)17(19)20-10-12-3-8-15-16(9-12)22-11-21-15/h3-9H,10-11H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate?
1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate has a molecular weight of 299.33 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate is sourced from PubChem (CID 6459912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).