N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroacetamide

C11H13BrClNO2 — CID 43701574

IUPACN-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroacetamide
SMILESCOc1ccc(C(C)NC(=O)CCl)cc1Br
InChIInChI=1S/C11H13BrClNO2/c1-7(14-11(15)6-13)8-3-4-10(16-2)9(12)5-8/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyUSXFZOPSFGCVRR-UHFFFAOYSA-N
MW306.59 g/mol
LogP2.87
Rot. Bonds4

About N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroacetamide

N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroacetamide (PubChem CID 43701574) has the molecular formula C11H13BrClNO2 and a molecular weight of 306.59 g/mol. Its IUPAC name is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroacetamide
PubChem CID43701574
Molecular FormulaC11H13BrClNO2
Molecular Weight306.59 g/mol
Exact Mass304.98
IUPAC NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroacetamide
SMILESCOc1ccc(C(C)NC(=O)CCl)cc1Br
InChIInChI=1S/C11H13BrClNO2/c1-7(14-11(15)6-13)8-3-4-10(16-2)9(12)5-8/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyUSXFZOPSFGCVRR-UHFFFAOYSA-N
XLogP2.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.59
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 43713382
N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 47119084
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-(cyclopropylmethylamino)acetamide
CID 60866567
ethyl N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962784
ethyl N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962788
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide
CID 112685677
N-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 46433680
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-(4-fluorophenoxy)acetamide
CID 84884828
N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-2-(2,6-dimethylphenoxy)acetamide
CID 8963294
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 84884812
N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-2-(3-chlorophenoxy)acetamide
CID 8963314
N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-2-(3-chlorophenoxy)acetamide
CID 8963319

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroacetamide?
The IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroacetamide (CID 43701574) is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroacetamide.
What is the SMILES notation for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroacetamide?
The canonical SMILES for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroacetamide is COc1ccc(C(C)NC(=O)CCl)cc1Br.
What is the InChIKey of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroacetamide?
The InChIKey is USXFZOPSFGCVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO2/c1-7(14-11(15)6-13)8-3-4-10(16-2)9(12)5-8/h3-5,7H,6H2,1-2H3,(H,14,15).
What are the key properties of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroacetamide?
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroacetamide has a molecular weight of 306.59 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroacetamide is sourced from PubChem (CID 43701574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).