3-chloro-N-hex-5-yn-3-yl-4-methylbenzamide

C14H16ClNO — CID 115647116

IUPAC3-chloro-N-hex-5-yn-3-yl-4-methylbenzamide
SMILESC#CCC(CC)NC(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C14H16ClNO/c1-4-6-12(5-2)16-14(17)11-8-7-10(3)13(15)9-11/h1,7-9,12H,5-6H2,2-3H3,(H,16,17)
InChIKeyIHLVTWZWLNNYAI-UHFFFAOYSA-N
MW249.74 g/mol
LogP3.18
Rot. Bonds4

About 3-chloro-N-hex-5-yn-3-yl-4-methylbenzamide

3-chloro-N-hex-5-yn-3-yl-4-methylbenzamide (PubChem CID 115647116) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 3-chloro-N-hex-5-yn-3-yl-4-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-hex-5-yn-3-yl-4-methylbenzamide
PubChem CID115647116
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name3-chloro-N-hex-5-yn-3-yl-4-methylbenzamide
SMILESC#CCC(CC)NC(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C14H16ClNO/c1-4-6-12(5-2)16-14(17)11-8-7-10(3)13(15)9-11/h1,7-9,12H,5-6H2,2-3H3,(H,16,17)
InChIKeyIHLVTWZWLNNYAI-UHFFFAOYSA-N
XLogP3.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 53.18
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-chloro-N-(1-cyanobutan-2-yl)-4-methylbenzamide
CID 63195232
N-(1-aminobutan-2-yl)-3-chloro-4-methylbenzamide
CID 65193516
5-chloro-N-hex-5-yn-3-yl-2-methylbenzamide
CID 115761078
N-hex-5-yn-3-yl-4-propan-2-ylbenzamide
CID 115647299
N-hex-5-yn-3-yl-3,5-dimethylbenzamide
CID 115647283
3-bromo-4-fluoro-N-hex-5-yn-3-ylbenzamide
CID 103707650
6-bromo-N-hex-5-yn-3-ylnaphthalene-2-carboxamide
CID 115749088
3-fluoro-N-hex-5-yn-3-yl-5-methylbenzamide
CID 115660003
N-hex-5-yn-3-yl-3H-benzimidazole-5-carboxamide
CID 115664865
3-fluoro-N-hex-5-yn-3-yl-4-nitrobenzamide
CID 113241245
4-(difluoromethoxy)-N-hex-5-yn-3-ylbenzamide
CID 113241242
3-chloro-N-(1-cyanoethyl)-4-methylbenzamide
CID 63195497

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-hex-5-yn-3-yl-4-methylbenzamide?
The IUPAC name of 3-chloro-N-hex-5-yn-3-yl-4-methylbenzamide (CID 115647116) is 3-chloro-N-hex-5-yn-3-yl-4-methylbenzamide.
What is the SMILES notation for 3-chloro-N-hex-5-yn-3-yl-4-methylbenzamide?
The canonical SMILES for 3-chloro-N-hex-5-yn-3-yl-4-methylbenzamide is C#CCC(CC)NC(=O)c1ccc(C)c(Cl)c1.
What is the InChIKey of 3-chloro-N-hex-5-yn-3-yl-4-methylbenzamide?
The InChIKey is IHLVTWZWLNNYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c1-4-6-12(5-2)16-14(17)11-8-7-10(3)13(15)9-11/h1,7-9,12H,5-6H2,2-3H3,(H,16,17).
What are the key properties of 3-chloro-N-hex-5-yn-3-yl-4-methylbenzamide?
3-chloro-N-hex-5-yn-3-yl-4-methylbenzamide has a molecular weight of 249.74 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-hex-5-yn-3-yl-4-methylbenzamide is sourced from PubChem (CID 115647116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).