4-(2-aminoethyl)-N-but-3-yn-2-ylbenzamide

C13H16N2O — CID 114417205

IUPAC4-(2-aminoethyl)-N-but-3-yn-2-ylbenzamide
SMILESC#CC(C)NC(=O)c1ccc(CCN)cc1
InChIInChI=1S/C13H16N2O/c1-3-10(2)15-13(16)12-6-4-11(5-7-12)8-9-14/h1,4-7,10H,8-9,14H2,2H3,(H,15,16)
InChIKeyYXQGDKKRUUYFQL-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.94
Rot. Bonds4

About 4-(2-aminoethyl)-N-but-3-yn-2-ylbenzamide

4-(2-aminoethyl)-N-but-3-yn-2-ylbenzamide (PubChem CID 114417205) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-(2-aminoethyl)-N-but-3-yn-2-ylbenzamide.

Molecular Properties

Compound Name4-(2-aminoethyl)-N-but-3-yn-2-ylbenzamide
PubChem CID114417205
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name4-(2-aminoethyl)-N-but-3-yn-2-ylbenzamide
SMILESC#CC(C)NC(=O)c1ccc(CCN)cc1
InChIInChI=1S/C13H16N2O/c1-3-10(2)15-13(16)12-6-4-11(5-7-12)8-9-14/h1,4-7,10H,8-9,14H2,2H3,(H,15,16)
InChIKeyYXQGDKKRUUYFQL-UHFFFAOYSA-N
XLogP0.94
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 ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-aminoethyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79250291
4-(2-aminoethyl)-N-methoxybenzamide
CID 64974995
4-(2-aminoethyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]benzamide
CID 81375650
N-but-3-yn-2-yl-4-(trifluoromethyl)benzamide
CID 114390042
4-(2-aminoethyl)-N-[(1S)-1-thiophen-2-ylethyl]benzamide
CID 81407811
4-[4-(2-aminoethyl)phenyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342514
4-[4-(2-aminoethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698253
2-[[4-(2-aminoethyl)benzoyl]amino]-3-methoxypropanoic acid
CID 81077743
4-(2-aminoethyl)-N-cyanobenzamide
CID 79194320
N-but-3-yn-2-yl-4-fluoro-3-sulfanylbenzamide
CID 107036265
N-but-3-yn-2-yl-6-oxopyran-3-carboxamide
CID 114418995
6-bromo-N-but-3-yn-2-ylpyridine-3-carboxamide
CID 114416382

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-N-but-3-yn-2-ylbenzamide?
The IUPAC name of 4-(2-aminoethyl)-N-but-3-yn-2-ylbenzamide (CID 114417205) is 4-(2-aminoethyl)-N-but-3-yn-2-ylbenzamide.
What is the SMILES notation for 4-(2-aminoethyl)-N-but-3-yn-2-ylbenzamide?
The canonical SMILES for 4-(2-aminoethyl)-N-but-3-yn-2-ylbenzamide is C#CC(C)NC(=O)c1ccc(CCN)cc1.
What is the InChIKey of 4-(2-aminoethyl)-N-but-3-yn-2-ylbenzamide?
The InChIKey is YXQGDKKRUUYFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-3-10(2)15-13(16)12-6-4-11(5-7-12)8-9-14/h1,4-7,10H,8-9,14H2,2H3,(H,15,16).
What are the key properties of 4-(2-aminoethyl)-N-but-3-yn-2-ylbenzamide?
4-(2-aminoethyl)-N-but-3-yn-2-ylbenzamide has a molecular weight of 216.28 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-N-but-3-yn-2-ylbenzamide is sourced from PubChem (CID 114417205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).