N-(4-bromo-3-methoxyphenyl)-2-(prop-2-ynylamino)acetamide

C12H13BrN2O2 — CID 82867637

IUPACN-(4-bromo-3-methoxyphenyl)-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)Nc1ccc(Br)c(OC)c1
InChIInChI=1S/C12H13BrN2O2/c1-3-6-14-8-12(16)15-9-4-5-10(13)11(7-9)17-2/h1,4-5,7,14H,6,8H2,2H3,(H,15,16)
InChIKeyPSNMREZXUMBCQX-UHFFFAOYSA-N
MW297.15 g/mol
LogP1.62
Rot. Bonds5

About N-(4-bromo-3-methoxyphenyl)-2-(prop-2-ynylamino)acetamide

N-(4-bromo-3-methoxyphenyl)-2-(prop-2-ynylamino)acetamide (PubChem CID 82867637) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is N-(4-bromo-3-methoxyphenyl)-2-(prop-2-ynylamino)acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-methoxyphenyl)-2-(prop-2-ynylamino)acetamide
PubChem CID82867637
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC NameN-(4-bromo-3-methoxyphenyl)-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)Nc1ccc(Br)c(OC)c1
InChIInChI=1S/C12H13BrN2O2/c1-3-6-14-8-12(16)15-9-4-5-10(13)11(7-9)17-2/h1,4-5,7,14H,6,8H2,2H3,(H,15,16)
InChIKeyPSNMREZXUMBCQX-UHFFFAOYSA-N
XLogP1.62
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 107208127
N-(3-bromo-5-methoxyphenyl)-2-(prop-2-ynylamino)acetamide
CID 82868476
N-(4-bromo-3-methoxyphenyl)-2-ethoxyacetamide
CID 79421127
N-(4-acetamidophenyl)-2-(prop-2-ynylamino)acetamide
CID 78908561
N-(4-bromo-3-methoxyphenyl)-2-(3-methoxyanilino)acetamide
CID 90177361
2-[2-(4-bromo-3-methoxyanilino)-2-oxoethoxy]acetic acid
CID 82857878
methyl 3-[[2-(prop-2-ynylamino)acetyl]amino]benzoate
CID 71627760
N-(3-bromo-4-methoxyphenyl)-2-(2-methoxyethylamino)acetamide
CID 79291207
N-(4-bromo-3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 71982759
N-(3-fluoro-4-hydroxyphenyl)-2-(prop-2-ynylamino)acetamide
CID 79271448
N-(4-fluorophenyl)-2-(prop-2-ynylamino)acetamide
CID 28563124
2-(4-bromo-3-methylanilino)-N-(3,4-dimethoxyphenyl)acetamide
CID 9099482

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methoxyphenyl)-2-(prop-2-ynylamino)acetamide?
The IUPAC name of N-(4-bromo-3-methoxyphenyl)-2-(prop-2-ynylamino)acetamide (CID 82867637) is N-(4-bromo-3-methoxyphenyl)-2-(prop-2-ynylamino)acetamide.
What is the SMILES notation for N-(4-bromo-3-methoxyphenyl)-2-(prop-2-ynylamino)acetamide?
The canonical SMILES for N-(4-bromo-3-methoxyphenyl)-2-(prop-2-ynylamino)acetamide is C#CCNCC(=O)Nc1ccc(Br)c(OC)c1.
What is the InChIKey of N-(4-bromo-3-methoxyphenyl)-2-(prop-2-ynylamino)acetamide?
The InChIKey is PSNMREZXUMBCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-3-6-14-8-12(16)15-9-4-5-10(13)11(7-9)17-2/h1,4-5,7,14H,6,8H2,2H3,(H,15,16).
What are the key properties of N-(4-bromo-3-methoxyphenyl)-2-(prop-2-ynylamino)acetamide?
N-(4-bromo-3-methoxyphenyl)-2-(prop-2-ynylamino)acetamide has a molecular weight of 297.15 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methoxyphenyl)-2-(prop-2-ynylamino)acetamide is sourced from PubChem (CID 82867637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).