5-chloro-N-hex-5-yn-3-yl-2-methylbenzamide

C14H16ClNO — CID 115761078

IUPAC5-chloro-N-hex-5-yn-3-yl-2-methylbenzamide
SMILESC#CCC(CC)NC(=O)c1cc(Cl)ccc1C
InChIInChI=1S/C14H16ClNO/c1-4-6-12(5-2)16-14(17)13-9-11(15)8-7-10(13)3/h1,7-9,12H,5-6H2,2-3H3,(H,16,17)
InChIKeyBPKRKQYOGIUSSB-UHFFFAOYSA-N
MW249.74 g/mol
LogP3.18
Rot. Bonds4

About 5-chloro-N-hex-5-yn-3-yl-2-methylbenzamide

5-chloro-N-hex-5-yn-3-yl-2-methylbenzamide (PubChem CID 115761078) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 5-chloro-N-hex-5-yn-3-yl-2-methylbenzamide.

Molecular Properties

Compound Name5-chloro-N-hex-5-yn-3-yl-2-methylbenzamide
PubChem CID115761078
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name5-chloro-N-hex-5-yn-3-yl-2-methylbenzamide
SMILESC#CCC(CC)NC(=O)c1cc(Cl)ccc1C
InChIInChI=1S/C14H16ClNO/c1-4-6-12(5-2)16-14(17)13-9-11(15)8-7-10(13)3/h1,7-9,12H,5-6H2,2-3H3,(H,16,17)
InChIKeyBPKRKQYOGIUSSB-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-hex-5-yn-3-yl-4-methylbenzamide
CID 115647116
N-hex-5-yn-3-yl-2-hydroxy-3-methylbenzamide
CID 113241222
2-chloro-3-fluoro-N-hex-5-yn-3-ylbenzamide
CID 115660004
5-chloro-N-(1-cyanobutan-2-yl)-2-hydroxybenzamide
CID 62647939
2-(3-chlorophenyl)-N-hex-5-yn-3-ylacetamide
CID 115647113
N-hex-5-yn-3-yl-3,5-dimethylbenzamide
CID 115647283
2-amino-N-hex-5-yn-3-ylbenzamide
CID 115976433
2,4-dichloro-N-pentan-3-ylbenzamide
CID 884996
2,4,5-trifluoro-N-hex-5-yn-3-yl-3-hydroxybenzamide
CID 104580561
5-bromo-N-(1-cyanobutan-2-yl)-2-methylbenzamide
CID 65308104
5-chloro-N-(1-chlorobutan-2-yl)-2-fluorobenzamide
CID 114294205
2-[2-(hex-5-yn-3-ylcarbamoyl)phenyl]acetic acid
CID 114199843

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-hex-5-yn-3-yl-2-methylbenzamide?
The IUPAC name of 5-chloro-N-hex-5-yn-3-yl-2-methylbenzamide (CID 115761078) is 5-chloro-N-hex-5-yn-3-yl-2-methylbenzamide.
What is the SMILES notation for 5-chloro-N-hex-5-yn-3-yl-2-methylbenzamide?
The canonical SMILES for 5-chloro-N-hex-5-yn-3-yl-2-methylbenzamide is C#CCC(CC)NC(=O)c1cc(Cl)ccc1C.
What is the InChIKey of 5-chloro-N-hex-5-yn-3-yl-2-methylbenzamide?
The InChIKey is BPKRKQYOGIUSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c1-4-6-12(5-2)16-14(17)13-9-11(15)8-7-10(13)3/h1,7-9,12H,5-6H2,2-3H3,(H,16,17).
What are the key properties of 5-chloro-N-hex-5-yn-3-yl-2-methylbenzamide?
5-chloro-N-hex-5-yn-3-yl-2-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 5-chloro-N-hex-5-yn-3-yl-2-methylbenzamide is sourced from PubChem (CID 115761078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).