4-bromo-3-methyl-N-pent-4-ynylbenzamide

C13H14BrNO — CID 103855215

IUPAC4-bromo-3-methyl-N-pent-4-ynylbenzamide
SMILESC#CCCCNC(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C13H14BrNO/c1-3-4-5-8-15-13(16)11-6-7-12(14)10(2)9-11/h1,6-7,9H,4-5,8H2,2H3,(H,15,16)
InChIKeyMNZWGZOJERGTDI-UHFFFAOYSA-N
MW280.16 g/mol
LogP2.90
Rot. Bonds4

About 4-bromo-3-methyl-N-pent-4-ynylbenzamide

4-bromo-3-methyl-N-pent-4-ynylbenzamide (PubChem CID 103855215) has the molecular formula C13H14BrNO and a molecular weight of 280.16 g/mol. Its IUPAC name is 4-bromo-3-methyl-N-pent-4-ynylbenzamide.

Molecular Properties

Compound Name4-bromo-3-methyl-N-pent-4-ynylbenzamide
PubChem CID103855215
Molecular FormulaC13H14BrNO
Molecular Weight280.16 g/mol
Exact Mass279.03
IUPAC Name4-bromo-3-methyl-N-pent-4-ynylbenzamide
SMILESC#CCCCNC(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C13H14BrNO/c1-3-4-5-8-15-13(16)11-6-7-12(14)10(2)9-11/h1,6-7,9H,4-5,8H2,2H3,(H,15,16)
InChIKeyMNZWGZOJERGTDI-UHFFFAOYSA-N
XLogP2.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-N-pent-4-ynylbenzamide
CID 103708908
4-bromo-3-methyl-N-prop-2-ynylbenzamide
CID 115769506
4-bromo-3-methyl-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 103855176
3-amino-4-bromo-N-hex-5-ynylbenzamide
CID 106208187
N-(5-amino-5-oxopentyl)-4-bromo-3-methylbenzamide
CID 103896326
3-fluoro-N-hex-5-ynyl-4-methylbenzamide
CID 103757933
4-bromo-3-methyl-N-(4,4,4-trifluorobutyl)benzamide
CID 113339239
4-bromo-3-methyl-N-(3-piperidin-1-ylpropyl)benzamide
CID 115769516
N-hex-5-ynyl-3-methoxy-4-methylbenzamide
CID 103757934
4-bromo-N-ethyl-3-methylbenzamide
CID 18712023
4-bromo-3-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 18367611
4-bromo-3-methyl-N-[3-(2-methylpropoxy)propyl]benzamide
CID 113338751

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-N-pent-4-ynylbenzamide?
The IUPAC name of 4-bromo-3-methyl-N-pent-4-ynylbenzamide (CID 103855215) is 4-bromo-3-methyl-N-pent-4-ynylbenzamide.
What is the SMILES notation for 4-bromo-3-methyl-N-pent-4-ynylbenzamide?
The canonical SMILES for 4-bromo-3-methyl-N-pent-4-ynylbenzamide is C#CCCCNC(=O)c1ccc(Br)c(C)c1.
What is the InChIKey of 4-bromo-3-methyl-N-pent-4-ynylbenzamide?
The InChIKey is MNZWGZOJERGTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO/c1-3-4-5-8-15-13(16)11-6-7-12(14)10(2)9-11/h1,6-7,9H,4-5,8H2,2H3,(H,15,16).
What are the key properties of 4-bromo-3-methyl-N-pent-4-ynylbenzamide?
4-bromo-3-methyl-N-pent-4-ynylbenzamide has a molecular weight of 280.16 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-N-pent-4-ynylbenzamide is sourced from PubChem (CID 103855215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).