N-hex-5-yn-3-yl-3,5-dimethylbenzamide

C15H19NO — CID 115647283

IUPACN-hex-5-yn-3-yl-3,5-dimethylbenzamide
SMILESC#CCC(CC)NC(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C15H19NO/c1-5-7-14(6-2)16-15(17)13-9-11(3)8-12(4)10-13/h1,8-10,14H,6-7H2,2-4H3,(H,16,17)
InChIKeyQGAMQHWNXCXQJK-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.84
Rot. Bonds4

About N-hex-5-yn-3-yl-3,5-dimethylbenzamide

N-hex-5-yn-3-yl-3,5-dimethylbenzamide (PubChem CID 115647283) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is N-hex-5-yn-3-yl-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-hex-5-yn-3-yl-3,5-dimethylbenzamide
PubChem CID115647283
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC NameN-hex-5-yn-3-yl-3,5-dimethylbenzamide
SMILESC#CCC(CC)NC(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C15H19NO/c1-5-7-14(6-2)16-15(17)13-9-11(3)8-12(4)10-13/h1,8-10,14H,6-7H2,2-4H3,(H,16,17)
InChIKeyQGAMQHWNXCXQJK-UHFFFAOYSA-N
XLogP2.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-hex-5-yn-3-yl-5-methylbenzamide
CID 115660003
3-chloro-N-hex-5-yn-3-yl-4-methylbenzamide
CID 115647116
N-hex-5-yn-3-yl-4-propan-2-ylbenzamide
CID 115647299
3-bromo-5-methyl-N-pentan-3-ylbenzamide
CID 104851702
N-hex-5-yn-3-ylpyridazine-4-carboxamide
CID 115769387
3-bromo-4-fluoro-N-hex-5-yn-3-ylbenzamide
CID 103707650
6-bromo-N-hex-5-yn-3-ylnaphthalene-2-carboxamide
CID 115749088
5-chloro-N-hex-5-yn-3-yl-2-methylbenzamide
CID 115761078
4-(difluoromethoxy)-N-hex-5-yn-3-ylbenzamide
CID 113241242
N-[1-(3,5-dimethylphenyl)ethyl]hex-5-yn-3-amine
CID 115723530
3-chloro-N-(1-chlorobutan-2-yl)-5-methylbenzamide
CID 114294418
3-amino-N-hex-1-yn-3-yl-5-methylbenzamide
CID 114160355

Frequently Asked Questions

What is the IUPAC name of N-hex-5-yn-3-yl-3,5-dimethylbenzamide?
The IUPAC name of N-hex-5-yn-3-yl-3,5-dimethylbenzamide (CID 115647283) is N-hex-5-yn-3-yl-3,5-dimethylbenzamide.
What is the SMILES notation for N-hex-5-yn-3-yl-3,5-dimethylbenzamide?
The canonical SMILES for N-hex-5-yn-3-yl-3,5-dimethylbenzamide is C#CCC(CC)NC(=O)c1cc(C)cc(C)c1.
What is the InChIKey of N-hex-5-yn-3-yl-3,5-dimethylbenzamide?
The InChIKey is QGAMQHWNXCXQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-5-7-14(6-2)16-15(17)13-9-11(3)8-12(4)10-13/h1,8-10,14H,6-7H2,2-4H3,(H,16,17).
What are the key properties of N-hex-5-yn-3-yl-3,5-dimethylbenzamide?
N-hex-5-yn-3-yl-3,5-dimethylbenzamide has a molecular weight of 229.32 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-5-yn-3-yl-3,5-dimethylbenzamide is sourced from PubChem (CID 115647283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).