N-(3-bromo-5-methoxyphenyl)-2-(prop-2-ynylamino)acetamide

C12H13BrN2O2 — CID 82868476

IUPACN-(3-bromo-5-methoxyphenyl)-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)Nc1cc(Br)cc(OC)c1
InChIInChI=1S/C12H13BrN2O2/c1-3-4-14-8-12(16)15-10-5-9(13)6-11(7-10)17-2/h1,5-7,14H,4,8H2,2H3,(H,15,16)
InChIKeyZNVBXDFPUFFKLB-UHFFFAOYSA-N
MW297.15 g/mol
LogP1.62
Rot. Bonds5

About N-(3-bromo-5-methoxyphenyl)-2-(prop-2-ynylamino)acetamide

N-(3-bromo-5-methoxyphenyl)-2-(prop-2-ynylamino)acetamide (PubChem CID 82868476) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is N-(3-bromo-5-methoxyphenyl)-2-(prop-2-ynylamino)acetamide.

Molecular Properties

Compound NameN-(3-bromo-5-methoxyphenyl)-2-(prop-2-ynylamino)acetamide
PubChem CID82868476
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC NameN-(3-bromo-5-methoxyphenyl)-2-(prop-2-ynylamino)acetamide
SMILESC#CCNCC(=O)Nc1cc(Br)cc(OC)c1
InChIInChI=1S/C12H13BrN2O2/c1-3-4-14-8-12(16)15-10-5-9(13)6-11(7-10)17-2/h1,5-7,14H,4,8H2,2H3,(H,15,16)
InChIKeyZNVBXDFPUFFKLB-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

N-(4-bromo-3-methoxyphenyl)-2-(prop-2-ynylamino)acetamide
CID 82867637
ethyl N-(3-bromo-5-methoxyphenyl)carbamate
CID 82859669
3-amino-N-(3-bromo-5-methoxyphenyl)-4,4-dimethylpentanamide
CID 82868226
N-[(3-bromo-5-methoxyphenyl)carbamoyl]-2-chloroacetamide
CID 82860744
2-(4-aminopyrazol-1-yl)-N-(3-bromo-5-methoxyphenyl)acetamide
CID 82857864
methyl 2-(3-bromo-5-methoxyanilino)acetate
CID 82867874
N-(4-fluorophenyl)-2-(prop-2-ynylamino)acetamide
CID 28563124
N-(4-acetamidophenyl)-2-(prop-2-ynylamino)acetamide
CID 78908561
2-methoxy-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 107208127
2-(1-aminocyclohexyl)-N-(3-bromo-5-methoxyphenyl)acetamide
CID 82867398
2-(3-bromo-5-methoxyanilino)-N-ethylacetamide
CID 82867784
methyl 3-[[2-(prop-2-ynylamino)acetyl]amino]benzoate
CID 71627760

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-methoxyphenyl)-2-(prop-2-ynylamino)acetamide?
The IUPAC name of N-(3-bromo-5-methoxyphenyl)-2-(prop-2-ynylamino)acetamide (CID 82868476) is N-(3-bromo-5-methoxyphenyl)-2-(prop-2-ynylamino)acetamide.
What is the SMILES notation for N-(3-bromo-5-methoxyphenyl)-2-(prop-2-ynylamino)acetamide?
The canonical SMILES for N-(3-bromo-5-methoxyphenyl)-2-(prop-2-ynylamino)acetamide is C#CCNCC(=O)Nc1cc(Br)cc(OC)c1.
What is the InChIKey of N-(3-bromo-5-methoxyphenyl)-2-(prop-2-ynylamino)acetamide?
The InChIKey is ZNVBXDFPUFFKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-3-4-14-8-12(16)15-10-5-9(13)6-11(7-10)17-2/h1,5-7,14H,4,8H2,2H3,(H,15,16).
What are the key properties of N-(3-bromo-5-methoxyphenyl)-2-(prop-2-ynylamino)acetamide?
N-(3-bromo-5-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-(3-bromo-5-methoxyphenyl)-2-(prop-2-ynylamino)acetamide is sourced from PubChem (CID 82868476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).