2-(2-bromo-4-chlorophenoxy)-N-(oxolan-2-ylmethyl)-N-propylacetamide

C16H21BrClNO3 — CID 3352017

IUPAC2-(2-bromo-4-chlorophenoxy)-N-(oxolan-2-ylmethyl)-N-propylacetamide
SMILESCCCN(CC1CCCO1)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C16H21BrClNO3/c1-2-7-19(10-13-4-3-8-21-13)16(20)11-22-15-6-5-12(18)9-14(15)17/h5-6,9,13H,2-4,7-8,10-11H2,1H3
InChIKeyYVNCROHFJMBFGM-UHFFFAOYSA-N
MW390.71 g/mol
LogP3.90
Rot. Bonds7

About 2-(2-bromo-4-chlorophenoxy)-N-(oxolan-2-ylmethyl)-N-propylacetamide

2-(2-bromo-4-chlorophenoxy)-N-(oxolan-2-ylmethyl)-N-propylacetamide (PubChem CID 3352017) has the molecular formula C16H21BrClNO3 and a molecular weight of 390.71 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenoxy)-N-(oxolan-2-ylmethyl)-N-propylacetamide.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenoxy)-N-(oxolan-2-ylmethyl)-N-propylacetamide
PubChem CID3352017
Molecular FormulaC16H21BrClNO3
Molecular Weight390.71 g/mol
Exact Mass389.04
IUPAC Name2-(2-bromo-4-chlorophenoxy)-N-(oxolan-2-ylmethyl)-N-propylacetamide
SMILESCCCN(CC1CCCO1)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C16H21BrClNO3/c1-2-7-19(10-13-4-3-8-21-13)16(20)11-22-15-6-5-12(18)9-14(15)17/h5-6,9,13H,2-4,7-8,10-11H2,1H3
InChIKeyYVNCROHFJMBFGM-UHFFFAOYSA-N
XLogP3.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.71
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-2-methylphenoxy)-N-ethyl-N-(oxan-2-ylmethyl)acetamide
CID 91764944
2-(2-acetyl-4-bromophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40871197
2-(2,4-dichlorophenoxy)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 19120019
2-(4-bromophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40871759
N-[(2,4-dichlorophenyl)methyl]-2-(2,3-dimethylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40871171
4-(2,4-dichlorophenoxy)-N-ethyl-N-(oxolan-2-ylmethyl)butanamide
CID 60568779
2-(4-chloro-3-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40871161
N-[(2,4-dichlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide
CID 40871167
2-(4-chlorophenoxy)-N-[(4-chlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40850277
N-[(4-chlorophenyl)methyl]-2-(3,5-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40784128
2-(2-bromo-4-chlorophenoxy)-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]acetamide
CID 40796730
2-(2-chlorophenoxy)-N-[(2-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 78798881

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenoxy)-N-(oxolan-2-ylmethyl)-N-propylacetamide?
The IUPAC name of 2-(2-bromo-4-chlorophenoxy)-N-(oxolan-2-ylmethyl)-N-propylacetamide (CID 3352017) is 2-(2-bromo-4-chlorophenoxy)-N-(oxolan-2-ylmethyl)-N-propylacetamide.
What is the SMILES notation for 2-(2-bromo-4-chlorophenoxy)-N-(oxolan-2-ylmethyl)-N-propylacetamide?
The canonical SMILES for 2-(2-bromo-4-chlorophenoxy)-N-(oxolan-2-ylmethyl)-N-propylacetamide is CCCN(CC1CCCO1)C(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of 2-(2-bromo-4-chlorophenoxy)-N-(oxolan-2-ylmethyl)-N-propylacetamide?
The InChIKey is YVNCROHFJMBFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClNO3/c1-2-7-19(10-13-4-3-8-21-13)16(20)11-22-15-6-5-12(18)9-14(15)17/h5-6,9,13H,2-4,7-8,10-11H2,1H3.
What are the key properties of 2-(2-bromo-4-chlorophenoxy)-N-(oxolan-2-ylmethyl)-N-propylacetamide?
2-(2-bromo-4-chlorophenoxy)-N-(oxolan-2-ylmethyl)-N-propylacetamide has a molecular weight of 390.71 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenoxy)-N-(oxolan-2-ylmethyl)-N-propylacetamide is sourced from PubChem (CID 3352017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).