3-amino-N-hex-1-yn-3-yl-5-methylbenzamide

C14H18N2O — CID 114160355

IUPAC3-amino-N-hex-1-yn-3-yl-5-methylbenzamide
SMILESC#CC(CCC)NC(=O)c1cc(C)cc(N)c1
InChIInChI=1S/C14H18N2O/c1-4-6-13(5-2)16-14(17)11-7-10(3)8-12(15)9-11/h2,7-9,13H,4,6,15H2,1,3H3,(H,16,17)
InChIKeyAIVKDHMIFRMIBD-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.11
Rot. Bonds4

About 3-amino-N-hex-1-yn-3-yl-5-methylbenzamide

3-amino-N-hex-1-yn-3-yl-5-methylbenzamide (PubChem CID 114160355) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-amino-N-hex-1-yn-3-yl-5-methylbenzamide.

Molecular Properties

Compound Name3-amino-N-hex-1-yn-3-yl-5-methylbenzamide
PubChem CID114160355
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name3-amino-N-hex-1-yn-3-yl-5-methylbenzamide
SMILESC#CC(CCC)NC(=O)c1cc(C)cc(N)c1
InChIInChI=1S/C14H18N2O/c1-4-6-13(5-2)16-14(17)11-7-10(3)8-12(15)9-11/h2,7-9,13H,4,6,15H2,1,3H3,(H,16,17)
InChIKeyAIVKDHMIFRMIBD-UHFFFAOYSA-N
XLogP2.11
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.11
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-methylsulfonylbenzamide
CID 106223517
3-amino-N-hex-1-yn-3-ylbenzamide
CID 106223490
4-amino-N-hex-1-yn-3-yl-3-methylbenzamide
CID 114160341
N-hex-1-yn-3-yl-5-methylpyridine-3-carboxamide
CID 103529100
4-amino-N-hex-1-yn-3-yl-2-methylbenzamide
CID 106223497
3-amino-4-fluoro-N-hex-1-yn-3-ylbenzamide
CID 106223471
2-chloro-N-hex-1-yn-3-yl-6-methylpyridine-4-carboxamide
CID 103528396
2-amino-4,5-difluoro-N-hex-1-yn-3-ylbenzamide
CID 106223518
N-hex-1-yn-3-yl-4,5-dimethylthiophene-2-carboxamide
CID 103529059
5-amino-2-fluoro-N-hex-1-yn-3-ylbenzamide
CID 106223460
N-hex-1-yn-3-yl-2-hydroxy-4-methylbenzamide
CID 103528937
N-hex-5-yn-3-yl-3,5-dimethylbenzamide
CID 115647283

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-hex-1-yn-3-yl-5-methylbenzamide?
The IUPAC name of 3-amino-N-hex-1-yn-3-yl-5-methylbenzamide (CID 114160355) is 3-amino-N-hex-1-yn-3-yl-5-methylbenzamide.
What is the SMILES notation for 3-amino-N-hex-1-yn-3-yl-5-methylbenzamide?
The canonical SMILES for 3-amino-N-hex-1-yn-3-yl-5-methylbenzamide is C#CC(CCC)NC(=O)c1cc(C)cc(N)c1.
What is the InChIKey of 3-amino-N-hex-1-yn-3-yl-5-methylbenzamide?
The InChIKey is AIVKDHMIFRMIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-4-6-13(5-2)16-14(17)11-7-10(3)8-12(15)9-11/h2,7-9,13H,4,6,15H2,1,3H3,(H,16,17).
What are the key properties of 3-amino-N-hex-1-yn-3-yl-5-methylbenzamide?
3-amino-N-hex-1-yn-3-yl-5-methylbenzamide has a molecular weight of 230.31 g/mol, XLogP of 2.11, 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-yl-5-methylbenzamide is sourced from PubChem (CID 114160355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).