4-(3-aminoprop-1-ynyl)-N-morpholin-4-ylbenzamide

C14H17N3O2 — CID 83022705

IUPAC4-(3-aminoprop-1-ynyl)-N-morpholin-4-ylbenzamide
SMILESNCC#Cc1ccc(C(=O)NN2CCOCC2)cc1
InChIInChI=1S/C14H17N3O2/c15-7-1-2-12-3-5-13(6-4-12)14(18)16-17-8-10-19-11-9-17/h3-6H,7-11,15H2,(H,16,18)
InChIKeyNAYKEZHHWZSQLT-UHFFFAOYSA-N
MW259.31 g/mol
LogP-0.03
Rot. Bonds2

About 4-(3-aminoprop-1-ynyl)-N-morpholin-4-ylbenzamide

4-(3-aminoprop-1-ynyl)-N-morpholin-4-ylbenzamide (PubChem CID 83022705) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-N-morpholin-4-ylbenzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-N-morpholin-4-ylbenzamide
PubChem CID83022705
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name4-(3-aminoprop-1-ynyl)-N-morpholin-4-ylbenzamide
SMILESNCC#Cc1ccc(C(=O)NN2CCOCC2)cc1
InChIInChI=1S/C14H17N3O2/c15-7-1-2-12-3-5-13(6-4-12)14(18)16-17-8-10-19-11-9-17/h3-6H,7-11,15H2,(H,16,18)
InChIKeyNAYKEZHHWZSQLT-UHFFFAOYSA-N
XLogP-0.03
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(3-aminoprop-1-ynyl)-N-morpholin-4-ylbenzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-N-morpholin-4-ylbenzamide (CID 83022705) is 4-(3-aminoprop-1-ynyl)-N-morpholin-4-ylbenzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-N-morpholin-4-ylbenzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-N-morpholin-4-ylbenzamide is NCC#Cc1ccc(C(=O)NN2CCOCC2)cc1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-N-morpholin-4-ylbenzamide?
The InChIKey is NAYKEZHHWZSQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c15-7-1-2-12-3-5-13(6-4-12)14(18)16-17-8-10-19-11-9-17/h3-6H,7-11,15H2,(H,16,18).
What are the key properties of 4-(3-aminoprop-1-ynyl)-N-morpholin-4-ylbenzamide?
4-(3-aminoprop-1-ynyl)-N-morpholin-4-ylbenzamide has a molecular weight of 259.31 g/mol, XLogP of -0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-N-morpholin-4-ylbenzamide is sourced from PubChem (CID 83022705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).