N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-methoxyacetamide

C13H16N2O2 — CID 107578597

IUPACN-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cc(C)cc(C#CCN)c1
InChIInChI=1S/C13H16N2O2/c1-10-6-11(4-3-5-14)8-12(7-10)15-13(16)9-17-2/h6-8H,5,9,14H2,1-2H3,(H,15,16)
InChIKeyFZXCJQIXUADDLL-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.89
Rot. Bonds3

About N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-methoxyacetamide

N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-methoxyacetamide (PubChem CID 107578597) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-methoxyacetamide
PubChem CID107578597
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC NameN-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cc(C)cc(C#CCN)c1
InChIInChI=1S/C13H16N2O2/c1-10-6-11(4-3-5-14)8-12(7-10)15-13(16)9-17-2/h6-8H,5,9,14H2,1-2H3,(H,15,16)
InChIKeyFZXCJQIXUADDLL-UHFFFAOYSA-N
XLogP0.89
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-ethoxyacetamide
CID 107578672
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-ethoxybutanamide
CID 107578510
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-(furan-2-yl)propanamide
CID 107578437
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-methoxyacetamide
CID 113452395
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]oxane-4-carboxamide
CID 107578525
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 107578473
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-chloro-1H-pyrrole-2-carboxamide
CID 107578669
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide
CID 107578523
ethyl N-[[3-(3-aminoprop-1-ynyl)-5-methylphenyl]sulfamoyl]carbamate
CID 107579336
2-amino-N-[4-[(2-methoxyacetyl)amino]phenyl]acetamide
CID 43708154
[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]urea
CID 107578950
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methoxy-2-methylpropanamide
CID 107578023

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-methoxyacetamide?
The IUPAC name of N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-methoxyacetamide (CID 107578597) is N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-methoxyacetamide.
What is the SMILES notation for N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-methoxyacetamide?
The canonical SMILES for N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-methoxyacetamide is COCC(=O)Nc1cc(C)cc(C#CCN)c1.
What is the InChIKey of N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-methoxyacetamide?
The InChIKey is FZXCJQIXUADDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-10-6-11(4-3-5-14)8-12(7-10)15-13(16)9-17-2/h6-8H,5,9,14H2,1-2H3,(H,15,16).
What are the key properties of N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-methoxyacetamide?
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-methoxyacetamide has a molecular weight of 232.28 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-2-methoxyacetamide is sourced from PubChem (CID 107578597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).