2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methoxyethyl)acetamide

C13H17BrN2O4 — CID 35604980

IUPAC2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CNCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C13H17BrN2O4/c1-18-3-2-16-13(17)7-15-6-9-4-11-12(5-10(9)14)20-8-19-11/h4-5,15H,2-3,6-8H2,1H3,(H,16,17)
InChIKeyNSFPOURPXLYYRW-UHFFFAOYSA-N
MW345.19 g/mol
LogP1.03
Rot. Bonds7

About 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methoxyethyl)acetamide

2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methoxyethyl)acetamide (PubChem CID 35604980) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methoxyethyl)acetamide
PubChem CID35604980
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CNCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C13H17BrN2O4/c1-18-3-2-16-13(17)7-15-6-9-4-11-12(5-10(9)14)20-8-19-11/h4-5,15H,2-3,6-8H2,1H3,(H,16,17)
InChIKeyNSFPOURPXLYYRW-UHFFFAOYSA-N
XLogP1.03
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43391894
methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propanoate
CID 43393596
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)acetamide
CID 60647411
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62843610
2-[(4-bromothiophen-2-yl)methylamino]-N-(2-methoxyethyl)acetamide
CID 60691989
2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-N-propylacetamide
CID 55013066
6-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 103543368
2-[(3-bromo-4-methylphenyl)methylamino]-N-(2-methoxyethyl)acetamide
CID 115875961
tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]carbamate
CID 53349637
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 60685789
2-[(3-bromo-4-chlorophenyl)methylamino]-N-(2-methoxyethyl)acetamide
CID 112555040
2-(1,3-benzodioxol-5-ylamino)-N-(3-methoxypropyl)acetamide
CID 60646621

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methoxyethyl)acetamide (CID 35604980) is 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CNCc1cc2c(cc1Br)OCO2.
What is the InChIKey of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methoxyethyl)acetamide?
The InChIKey is NSFPOURPXLYYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-18-3-2-16-13(17)7-15-6-9-4-11-12(5-10(9)14)20-8-19-11/h4-5,15H,2-3,6-8H2,1H3,(H,16,17).
What are the key properties of 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methoxyethyl)acetamide?
2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methoxyethyl)acetamide has a molecular weight of 345.19 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 35604980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).