1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methanone

C16H15NO3 — CID 146006397

IUPAC1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methanone
SMILESCN(C)c1ccc(C(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H15NO3/c1-17(2)13-6-3-11(4-7-13)16(18)12-5-8-14-15(9-12)20-10-19-14/h3-9H,10H2,1-2H3
InChIKeyNLCSRBYJXBNAIB-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.71
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methanone

1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methanone (PubChem CID 146006397) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methanone
PubChem CID146006397
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methanone
SMILESCN(C)c1ccc(C(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H15NO3/c1-17(2)13-6-3-11(4-7-13)16(18)12-5-8-14-15(9-12)20-10-19-14/h3-9H,10H2,1-2H3
InChIKeyNLCSRBYJXBNAIB-UHFFFAOYSA-N
XLogP2.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-N-methylformamide
CID 43162298
1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone
CID 43337774
1,3-benzodioxol-5-yl-[3-(methylamino)phenyl]methanone
CID 116917301
1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methanone
CID 43338385
1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate
CID 6459912
2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-oxoethanimidoyl cyanide
CID 134103507
N-(4-aminophenyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 28894383
N-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 10331338
1,3-benzodioxol-5-yl(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43338483
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160
N-(2-hydroxyethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 39245580
CID 59303845
CID 59303845

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methanone (CID 146006397) is 1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methanone is CN(C)c1ccc(C(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methanone?
The InChIKey is NLCSRBYJXBNAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-17(2)13-6-3-11(4-7-13)16(18)12-5-8-14-15(9-12)20-10-19-14/h3-9H,10H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methanone?
1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methanone has a molecular weight of 269.30 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 146006397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).