N-(2-bromo-3-methoxypropyl)-2-(3-chlorophenoxy)-N-methylacetamide

C13H17BrClNO3 — CID 80671968

IUPACN-(2-bromo-3-methoxypropyl)-2-(3-chlorophenoxy)-N-methylacetamide
SMILESCOCC(Br)CN(C)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C13H17BrClNO3/c1-16(7-10(14)8-18-2)13(17)9-19-12-5-3-4-11(15)6-12/h3-6,10H,7-9H2,1-2H3
InChIKeyMXBMYIBFYYLAGY-UHFFFAOYSA-N
MW350.64 g/mol
LogP2.59
Rot. Bonds7

About N-(2-bromo-3-methoxypropyl)-2-(3-chlorophenoxy)-N-methylacetamide

N-(2-bromo-3-methoxypropyl)-2-(3-chlorophenoxy)-N-methylacetamide (PubChem CID 80671968) has the molecular formula C13H17BrClNO3 and a molecular weight of 350.64 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-2-(3-chlorophenoxy)-N-methylacetamide.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-2-(3-chlorophenoxy)-N-methylacetamide
PubChem CID80671968
Molecular FormulaC13H17BrClNO3
Molecular Weight350.64 g/mol
Exact Mass349.01
IUPAC NameN-(2-bromo-3-methoxypropyl)-2-(3-chlorophenoxy)-N-methylacetamide
SMILESCOCC(Br)CN(C)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C13H17BrClNO3/c1-16(7-10(14)8-18-2)13(17)9-19-12-5-3-4-11(15)6-12/h3-6,10H,7-9H2,1-2H3
InChIKeyMXBMYIBFYYLAGY-UHFFFAOYSA-N
XLogP2.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.64
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-bromopropan-2-yl)-2-(3-chlorophenoxy)-N-methylacetamide
CID 104555981
2-(3-chlorophenoxy)-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 43573280
N-(azetidin-3-yl)-2-(3-chlorophenoxy)-N-methylacetamide
CID 66185919
1-(3-chlorophenoxy)-5-methoxy-3-methylpentan-2-one
CID 105131619
N-(2-bromo-3-methoxypropyl)-2-(3-fluorophenyl)-N-methylacetamide
CID 80671768
2-bromo-N-[(3-chlorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine
CID 80690565
N-(2-hydroxypropyl)-N-methyl-2-(3-propan-2-ylphenoxy)acetamide
CID 55060918
methyl 3-(3-chlorophenoxy)propanoate
CID 28940074
2-(3-chlorophenoxy)-N-ethoxyacetamide
CID 60700548
2-[[2-(3-chlorophenoxy)acetyl]amino]-N,N-dimethylacetamide
CID 9013268
methyl 2-bromo-3-[[2-(3-chlorophenoxy)acetyl]amino]propanoate
CID 103492346
2-(4-bromophenoxy)-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 112792407

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methoxypropyl)-2-(3-chlorophenoxy)-N-methylacetamide?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-2-(3-chlorophenoxy)-N-methylacetamide (CID 80671968) is N-(2-bromo-3-methoxypropyl)-2-(3-chlorophenoxy)-N-methylacetamide.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-2-(3-chlorophenoxy)-N-methylacetamide?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-2-(3-chlorophenoxy)-N-methylacetamide is COCC(Br)CN(C)C(=O)COc1cccc(Cl)c1.
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-2-(3-chlorophenoxy)-N-methylacetamide?
The InChIKey is MXBMYIBFYYLAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO3/c1-16(7-10(14)8-18-2)13(17)9-19-12-5-3-4-11(15)6-12/h3-6,10H,7-9H2,1-2H3.
What are the key properties of N-(2-bromo-3-methoxypropyl)-2-(3-chlorophenoxy)-N-methylacetamide?
N-(2-bromo-3-methoxypropyl)-2-(3-chlorophenoxy)-N-methylacetamide has a molecular weight of 350.64 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methoxypropyl)-2-(3-chlorophenoxy)-N-methylacetamide is sourced from PubChem (CID 80671968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).