3-butyl-2-ethynylbenzamide

C13H15NO — CID 87841210

IUPAC3-butyl-2-ethynylbenzamide
SMILESC#Cc1c(CCCC)cccc1C(N)=O
InChIInChI=1S/C13H15NO/c1-3-5-7-10-8-6-9-12(13(14)15)11(10)4-2/h2,6,8-9H,3,5,7H2,1H3,(H2,14,15)
InChIKeyMHBCVWCAAWBMSB-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.11
Rot. Bonds4

About 3-butyl-2-ethynylbenzamide

3-butyl-2-ethynylbenzamide (PubChem CID 87841210) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-butyl-2-ethynylbenzamide.

Molecular Properties

Compound Name3-butyl-2-ethynylbenzamide
PubChem CID87841210
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name3-butyl-2-ethynylbenzamide
SMILESC#Cc1c(CCCC)cccc1C(N)=O
InChIInChI=1S/C13H15NO/c1-3-5-7-10-8-6-9-12(13(14)15)11(10)4-2/h2,6,8-9H,3,5,7H2,1H3,(H2,14,15)
InChIKeyMHBCVWCAAWBMSB-UHFFFAOYSA-N
XLogP2.11
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.11
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

2-butylbenzamide
CID 15468173
3-butyl-2-sulfamoylbenzamide
CID 122670193
2-octylbenzamide
CID 11148995
3-butyl-2-carbamoylbenzoic acid
CID 20544630
2-(2-pentylphenyl)benzamide
CID 174986965
4,6-dihexylbenzene-1,3-dicarboxamide
CID 140600774
2-carbamoyl-6-octadecylbenzoic acid
CID 69046892
2-methyl-3-propylbenzamide
CID 66693156
2-(4-aminooctyl)benzamide
CID 57359484
3-butyl-2-hydroxybenzoic acid
CID 18681512
azane;2-butylbenzoic acid
CID 174819524
3-butylbenzene-1,2-dicarbonyl chloride
CID 18925831

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-ethynylbenzamide?
The IUPAC name of 3-butyl-2-ethynylbenzamide (CID 87841210) is 3-butyl-2-ethynylbenzamide.
What is the SMILES notation for 3-butyl-2-ethynylbenzamide?
The canonical SMILES for 3-butyl-2-ethynylbenzamide is C#Cc1c(CCCC)cccc1C(N)=O.
What is the InChIKey of 3-butyl-2-ethynylbenzamide?
The InChIKey is MHBCVWCAAWBMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-3-5-7-10-8-6-9-12(13(14)15)11(10)4-2/h2,6,8-9H,3,5,7H2,1H3,(H2,14,15).
What are the key properties of 3-butyl-2-ethynylbenzamide?
3-butyl-2-ethynylbenzamide has a molecular weight of 201.27 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-ethynylbenzamide is sourced from PubChem (CID 87841210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).