5-amino-N-but-3-ynyl-2,4-dimethylbenzamide

C13H16N2O — CID 102705618

IUPAC5-amino-N-but-3-ynyl-2,4-dimethylbenzamide
SMILESC#CCCNC(=O)c1cc(N)c(C)cc1C
InChIInChI=1S/C13H16N2O/c1-4-5-6-15-13(16)11-8-12(14)10(3)7-9(11)2/h1,7-8H,5-6,14H2,2-3H3,(H,15,16)
InChIKeyNDBGLMRZOXMZRH-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.64
Rot. Bonds3

About 5-amino-N-but-3-ynyl-2,4-dimethylbenzamide

5-amino-N-but-3-ynyl-2,4-dimethylbenzamide (PubChem CID 102705618) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 5-amino-N-but-3-ynyl-2,4-dimethylbenzamide.

Molecular Properties

Compound Name5-amino-N-but-3-ynyl-2,4-dimethylbenzamide
PubChem CID102705618
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name5-amino-N-but-3-ynyl-2,4-dimethylbenzamide
SMILESC#CCCNC(=O)c1cc(N)c(C)cc1C
InChIInChI=1S/C13H16N2O/c1-4-5-6-15-13(16)11-8-12(14)10(3)7-9(11)2/h1,7-8H,5-6,14H2,2-3H3,(H,15,16)
InChIKeyNDBGLMRZOXMZRH-UHFFFAOYSA-N
XLogP1.64
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-hex-5-ynyl-2,4-dimethylbenzamide
CID 114158330
5-amino-N-(3-hydroxypropyl)-2,4-dimethylbenzamide
CID 102704987
5-amino-N-hexyl-2,4-dimethylbenzamide
CID 102705178
5-amino-2,4-dimethyl-N-(2-phenylethyl)benzamide
CID 102704827
5-amino-2,4-dimethyl-N-(3-methylsulfinylpropyl)benzamide
CID 102705947
5-amino-N-(3-hydroxypentyl)-2,4-dimethylbenzamide
CID 102705958
5-amino-2,4-dimethyl-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 102705513
5-amino-N-[3-(2-methoxyethylamino)-3-oxopropyl]-2,4-dimethylbenzamide
CID 102705898
5-amino-N-(2-imidazol-1-ylethyl)-2,4-dimethylbenzamide
CID 102705336
5-amino-N-[2-(1H-imidazol-2-yl)ethyl]-2,4-dimethylbenzamide
CID 102705968
5-amino-N-[2-(dimethylamino)-2-oxoethyl]-2,4-dimethylbenzamide
CID 102705008
5-amino-2,4-dimethyl-N-[2-(2-methylpropylamino)-2-oxoethyl]benzamide
CID 102705881

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-but-3-ynyl-2,4-dimethylbenzamide?
The IUPAC name of 5-amino-N-but-3-ynyl-2,4-dimethylbenzamide (CID 102705618) is 5-amino-N-but-3-ynyl-2,4-dimethylbenzamide.
What is the SMILES notation for 5-amino-N-but-3-ynyl-2,4-dimethylbenzamide?
The canonical SMILES for 5-amino-N-but-3-ynyl-2,4-dimethylbenzamide is C#CCCNC(=O)c1cc(N)c(C)cc1C.
What is the InChIKey of 5-amino-N-but-3-ynyl-2,4-dimethylbenzamide?
The InChIKey is NDBGLMRZOXMZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-4-5-6-15-13(16)11-8-12(14)10(3)7-9(11)2/h1,7-8H,5-6,14H2,2-3H3,(H,15,16).
What are the key properties of 5-amino-N-but-3-ynyl-2,4-dimethylbenzamide?
5-amino-N-but-3-ynyl-2,4-dimethylbenzamide has a molecular weight of 216.28 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-but-3-ynyl-2,4-dimethylbenzamide is sourced from PubChem (CID 102705618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).