3-amino-N-hex-1-yn-3-ylbenzamide

C13H16N2O — CID 106223490

IUPAC3-amino-N-hex-1-yn-3-ylbenzamide
SMILESC#CC(CCC)NC(=O)c1cccc(N)c1
InChIInChI=1S/C13H16N2O/c1-3-6-12(4-2)15-13(16)10-7-5-8-11(14)9-10/h2,5,7-9,12H,3,6,14H2,1H3,(H,15,16)
InChIKeyBJXGOBMJWZRWJV-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.80
Rot. Bonds4

About 3-amino-N-hex-1-yn-3-ylbenzamide

3-amino-N-hex-1-yn-3-ylbenzamide (PubChem CID 106223490) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-amino-N-hex-1-yn-3-ylbenzamide.

Molecular Properties

Compound Name3-amino-N-hex-1-yn-3-ylbenzamide
PubChem CID106223490
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name3-amino-N-hex-1-yn-3-ylbenzamide
SMILESC#CC(CCC)NC(=O)c1cccc(N)c1
InChIInChI=1S/C13H16N2O/c1-3-6-12(4-2)15-13(16)10-7-5-8-11(14)9-10/h2,5,7-9,12H,3,6,14H2,1H3,(H,15,16)
InChIKeyBJXGOBMJWZRWJV-UHFFFAOYSA-N
XLogP1.80
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-hex-1-yn-3-yl-5-methylbenzamide
CID 114160355
4-amino-N-hex-1-yn-3-yl-3-methylbenzamide
CID 114160341
4-amino-N-hex-1-yn-3-yl-2-methylbenzamide
CID 106223497
3-amino-4-fluoro-N-hex-1-yn-3-ylbenzamide
CID 106223471
5-amino-2-fluoro-N-hex-1-yn-3-ylbenzamide
CID 106223460
3-amino-N-hex-1-yn-3-yl-5-methylsulfonylbenzamide
CID 106223517
2-amino-N-hex-1-yn-3-yl-6-methylbenzamide
CID 106223431
3-amino-N-[(2S)-butan-2-yl]benzamide
CID 42427278
2-(aminomethyl)-N-hex-1-yn-3-ylpyridine-4-carboxamide
CID 106230667
4-tert-butyl-N-hex-1-yn-3-ylbenzamide
CID 106228291
4-amino-N-[2-(hex-1-yn-3-ylamino)-2-oxoethyl]benzamide
CID 106230565
2-amino-4,5-difluoro-N-hex-1-yn-3-ylbenzamide
CID 106223518

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-hex-1-yn-3-ylbenzamide?
The IUPAC name of 3-amino-N-hex-1-yn-3-ylbenzamide (CID 106223490) is 3-amino-N-hex-1-yn-3-ylbenzamide.
What is the SMILES notation for 3-amino-N-hex-1-yn-3-ylbenzamide?
The canonical SMILES for 3-amino-N-hex-1-yn-3-ylbenzamide is C#CC(CCC)NC(=O)c1cccc(N)c1.
What is the InChIKey of 3-amino-N-hex-1-yn-3-ylbenzamide?
The InChIKey is BJXGOBMJWZRWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-3-6-12(4-2)15-13(16)10-7-5-8-11(14)9-10/h2,5,7-9,12H,3,6,14H2,1H3,(H,15,16).
What are the key properties of 3-amino-N-hex-1-yn-3-ylbenzamide?
3-amino-N-hex-1-yn-3-ylbenzamide has a molecular weight of 216.28 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-hex-1-yn-3-ylbenzamide is sourced from PubChem (CID 106223490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).