N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]acetamide

C12H15NO3 — CID 115191234

IUPACN-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]acetamide
SMILESCC(=O)NCCc1cc2c(cc1C)OCO2
InChIInChI=1S/C12H15NO3/c1-8-5-11-12(16-7-15-11)6-10(8)3-4-13-9(2)14/h5-6H,3-4,7H2,1-2H3,(H,13,14)
InChIKeyNEEKCKPKJLHLTB-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.40
Rot. Bonds3

About N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]acetamide

N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]acetamide (PubChem CID 115191234) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]acetamide
PubChem CID115191234
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC NameN-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]acetamide
SMILESCC(=O)NCCc1cc2c(cc1C)OCO2
InChIInChI=1S/C12H15NO3/c1-8-5-11-12(16-7-15-11)6-10(8)3-4-13-9(2)14/h5-6H,3-4,7H2,1-2H3,(H,13,14)
InChIKeyNEEKCKPKJLHLTB-UHFFFAOYSA-N
XLogP1.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]carbamate
CID 115190728
2-amino-2-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propanamide
CID 115152763
2-amino-3-hydroxy-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propanamide
CID 115180111
1-cyano-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide
CID 115172520
3-methyl-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide
CID 110789828
2-(4-fluorophenyl)-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 110789847
methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]carbamic acid
CID 115171057
2-methyl-4-(6-methyl-1,3-benzodioxol-5-yl)butanoic acid
CID 116926956
3-methyl-3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]butan-1-ol
CID 115134282
3-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoic acid
CID 112519656
N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-phenoxyacetamide
CID 110789849
2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoacetic acid
CID 115141554

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]acetamide?
The IUPAC name of N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]acetamide (CID 115191234) is N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]acetamide.
What is the SMILES notation for N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]acetamide?
The canonical SMILES for N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]acetamide is CC(=O)NCCc1cc2c(cc1C)OCO2.
What is the InChIKey of N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]acetamide?
The InChIKey is NEEKCKPKJLHLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8-5-11-12(16-7-15-11)6-10(8)3-4-13-9(2)14/h5-6H,3-4,7H2,1-2H3,(H,13,14).
What are the key properties of N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]acetamide?
N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]acetamide has a molecular weight of 221.26 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]acetamide is sourced from PubChem (CID 115191234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).