2-(3-aminoprop-1-ynyl)-5-methyl-N-pyridin-4-ylbenzamide

C16H15N3O — CID 81112100

IUPAC2-(3-aminoprop-1-ynyl)-5-methyl-N-pyridin-4-ylbenzamide
SMILESCc1ccc(C#CCN)c(C(=O)Nc2ccncc2)c1
InChIInChI=1S/C16H15N3O/c1-12-4-5-13(3-2-8-17)15(11-12)16(20)19-14-6-9-18-10-7-14/h4-7,9-11H,8,17H2,1H3,(H,18,19,20)
InChIKeyHRIIRALNDZRBIK-UHFFFAOYSA-N
MW265.32 g/mol
LogP1.95
Rot. Bonds2

About 2-(3-aminoprop-1-ynyl)-5-methyl-N-pyridin-4-ylbenzamide

2-(3-aminoprop-1-ynyl)-5-methyl-N-pyridin-4-ylbenzamide (PubChem CID 81112100) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-5-methyl-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-5-methyl-N-pyridin-4-ylbenzamide
PubChem CID81112100
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name2-(3-aminoprop-1-ynyl)-5-methyl-N-pyridin-4-ylbenzamide
SMILESCc1ccc(C#CCN)c(C(=O)Nc2ccncc2)c1
InChIInChI=1S/C16H15N3O/c1-12-4-5-13(3-2-8-17)15(11-12)16(20)19-14-6-9-18-10-7-14/h4-7,9-11H,8,17H2,1H3,(H,18,19,20)
InChIKeyHRIIRALNDZRBIK-UHFFFAOYSA-N
XLogP1.95
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-5-methyl-N-pyridin-4-ylbenzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-5-methyl-N-pyridin-4-ylbenzamide (CID 81112100) is 2-(3-aminoprop-1-ynyl)-5-methyl-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-5-methyl-N-pyridin-4-ylbenzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-5-methyl-N-pyridin-4-ylbenzamide is Cc1ccc(C#CCN)c(C(=O)Nc2ccncc2)c1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-5-methyl-N-pyridin-4-ylbenzamide?
The InChIKey is HRIIRALNDZRBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O/c1-12-4-5-13(3-2-8-17)15(11-12)16(20)19-14-6-9-18-10-7-14/h4-7,9-11H,8,17H2,1H3,(H,18,19,20).
What are the key properties of 2-(3-aminoprop-1-ynyl)-5-methyl-N-pyridin-4-ylbenzamide?
2-(3-aminoprop-1-ynyl)-5-methyl-N-pyridin-4-ylbenzamide has a molecular weight of 265.32 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-5-methyl-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 81112100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).