2-bromo-N-propyl-N-prop-2-ynylbenzamide

C13H14BrNO — CID 78971034

IUPAC2-bromo-N-propyl-N-prop-2-ynylbenzamide
SMILESC#CCN(CCC)C(=O)c1ccccc1Br
InChIInChI=1S/C13H14BrNO/c1-3-9-15(10-4-2)13(16)11-7-5-6-8-12(11)14/h1,5-8H,4,9-10H2,2H3
InChIKeyUOEVUXHASBJISI-UHFFFAOYSA-N
MW280.17 g/mol
LogP2.93
Rot. Bonds4

About 2-bromo-N-propyl-N-prop-2-ynylbenzamide

2-bromo-N-propyl-N-prop-2-ynylbenzamide (PubChem CID 78971034) has the molecular formula C13H14BrNO and a molecular weight of 280.17 g/mol. Its IUPAC name is 2-bromo-N-propyl-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name2-bromo-N-propyl-N-prop-2-ynylbenzamide
PubChem CID78971034
Molecular FormulaC13H14BrNO
Molecular Weight280.17 g/mol
Exact Mass279.03
IUPAC Name2-bromo-N-propyl-N-prop-2-ynylbenzamide
SMILESC#CCN(CCC)C(=O)c1ccccc1Br
InChIInChI=1S/C13H14BrNO/c1-3-9-15(10-4-2)13(16)11-7-5-6-8-12(11)14/h1,5-8H,4,9-10H2,2H3
InChIKeyUOEVUXHASBJISI-UHFFFAOYSA-N
XLogP2.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-propyl-N-prop-2-ynylbenzamide
CID 78970596
2,3-dichloro-N-propyl-N-prop-2-ynylbenzamide
CID 78971088
2-bromo-N-propyl-N-prop-2-ynylpyridine-3-carboxamide
CID 103754870
2-[(2-bromobenzoyl)-propylamino]acetic acid
CID 61011660
2,3-dimethyl-N-propyl-N-prop-2-ynylbenzamide
CID 78971123
2-fluoro-3-methyl-N-propyl-N-prop-2-ynylbenzamide
CID 80717799
2-bromo-N,N-dibutylbenzamide
CID 2843235
2-bromo-N-(cyclopropylmethyl)-N-propylbenzamide
CID 60637824
3-bromo-N-propyl-N-prop-2-ynylthiophene-2-carboxamide
CID 78970456
6-bromo-N-propyl-N-prop-2-ynylpyridine-2-carboxamide
CID 103889845
N-propyl-N-prop-2-ynylquinoxaline-5-carboxamide
CID 104577691
2-bromo-N-butyl-N-ethylbenzamide
CID 2164030

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-propyl-N-prop-2-ynylbenzamide?
The IUPAC name of 2-bromo-N-propyl-N-prop-2-ynylbenzamide (CID 78971034) is 2-bromo-N-propyl-N-prop-2-ynylbenzamide.
What is the SMILES notation for 2-bromo-N-propyl-N-prop-2-ynylbenzamide?
The canonical SMILES for 2-bromo-N-propyl-N-prop-2-ynylbenzamide is C#CCN(CCC)C(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-propyl-N-prop-2-ynylbenzamide?
The InChIKey is UOEVUXHASBJISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO/c1-3-9-15(10-4-2)13(16)11-7-5-6-8-12(11)14/h1,5-8H,4,9-10H2,2H3.
What are the key properties of 2-bromo-N-propyl-N-prop-2-ynylbenzamide?
2-bromo-N-propyl-N-prop-2-ynylbenzamide has a molecular weight of 280.17 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-propyl-N-prop-2-ynylbenzamide is sourced from PubChem (CID 78971034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).