N-[2-(3-chloro-4-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide

C11H13BrClNO2 — CID 115194050

IUPACN-[2-(3-chloro-4-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide
SMILESCOc1ccc(CCN(C)C(=O)Br)cc1Cl
InChIInChI=1S/C11H13BrClNO2/c1-14(11(12)15)6-5-8-3-4-10(16-2)9(13)7-8/h3-4,7H,5-6H2,1-2H3
InChIKeyJMDZGODDPPCQHT-UHFFFAOYSA-N
MW306.59 g/mol
LogP3.34
Rot. Bonds4

About N-[2-(3-chloro-4-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide

N-[2-(3-chloro-4-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide (PubChem CID 115194050) has the molecular formula C11H13BrClNO2 and a molecular weight of 306.59 g/mol. Its IUPAC name is N-[2-(3-chloro-4-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide
PubChem CID115194050
Molecular FormulaC11H13BrClNO2
Molecular Weight306.59 g/mol
Exact Mass304.98
IUPAC NameN-[2-(3-chloro-4-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide
SMILESCOc1ccc(CCN(C)C(=O)Br)cc1Cl
InChIInChI=1S/C11H13BrClNO2/c1-14(11(12)15)6-5-8-3-4-10(16-2)9(13)7-8/h3-4,7H,5-6H2,1-2H3
InChIKeyJMDZGODDPPCQHT-UHFFFAOYSA-N
XLogP3.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.59
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoyl-methylamino]propanoate
CID 61031323
methyl 2-[3-(3-chloro-4-methoxyphenyl)propanoyl-methylamino]acetate
CID 60713044
1-[2-(3-chloro-4-ethoxyphenyl)ethyl]-1-methylurea
CID 115168646
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 38012081
N-[2-(5-tert-butyl-2-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194059
3-amino-1-[(3-chloro-4-methoxyphenyl)methyl]-1-methylurea
CID 115192735
N-[(3-chloro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylpropanamide
CID 115140765
N-[(5-bromothiophen-2-yl)methyl]-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide
CID 55512669
2-(3,4-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-N-methylacetamide
CID 110287977
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 26826376
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylmorpholine-4-carboxamide
CID 658810
2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid
CID 65065887

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide?
The IUPAC name of N-[2-(3-chloro-4-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide (CID 115194050) is N-[2-(3-chloro-4-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide.
What is the SMILES notation for N-[2-(3-chloro-4-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide?
The canonical SMILES for N-[2-(3-chloro-4-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide is COc1ccc(CCN(C)C(=O)Br)cc1Cl.
What is the InChIKey of N-[2-(3-chloro-4-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide?
The InChIKey is JMDZGODDPPCQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO2/c1-14(11(12)15)6-5-8-3-4-10(16-2)9(13)7-8/h3-4,7H,5-6H2,1-2H3.
What are the key properties of N-[2-(3-chloro-4-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide?
N-[2-(3-chloro-4-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide has a molecular weight of 306.59 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide is sourced from PubChem (CID 115194050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).