N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide

C11H12ClNO3 — CID 3554698

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
SMILESCC(NC(=O)CCl)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H12ClNO3/c1-7(13-11(14)5-12)8-2-3-9-10(4-8)16-6-15-9/h2-4,7H,5-6H2,1H3,(H,13,14)
InChIKeyFWWRYKFYHFHDRT-UHFFFAOYSA-N
MW241.67 g/mol
LogP1.83
Rot. Bonds3

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide (PubChem CID 3554698) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
PubChem CID3554698
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
SMILESCC(NC(=O)CCl)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H12ClNO3/c1-7(13-11(14)5-12)8-2-3-9-10(4-8)16-6-15-9/h2-4,7H,5-6H2,1H3,(H,13,14)
InChIKeyFWWRYKFYHFHDRT-UHFFFAOYSA-N
XLogP1.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(propan-2-ylamino)propanamide
CID 60853625
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(propylamino)acetamide
CID 60648461
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methoxyethylamino)acetamide
CID 78908462
5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 39853266
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(cyclopropylamino)propanamide
CID 60868181
2-(azocan-1-ium-1-yl)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide
CID 8583610
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-piperidin-1-ium-1-ylacetamide
CID 8894563
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-N-propan-2-ylacetamide
CID 43567784
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 16540605
6-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]hexanamide
CID 43704415
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide
CID 35079496

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide (CID 3554698) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide is CC(NC(=O)CCl)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide?
The InChIKey is FWWRYKFYHFHDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-7(13-11(14)5-12)8-2-3-9-10(4-8)16-6-15-9/h2-4,7H,5-6H2,1H3,(H,13,14).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide has a molecular weight of 241.67 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide is sourced from PubChem (CID 3554698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).