2-bromo-N-ethyl-5-methyl-N-prop-2-ynylbenzamide

C13H14BrNO — CID 80976098

IUPAC2-bromo-N-ethyl-5-methyl-N-prop-2-ynylbenzamide
SMILESC#CCN(CC)C(=O)c1cc(C)ccc1Br
InChIInChI=1S/C13H14BrNO/c1-4-8-15(5-2)13(16)11-9-10(3)6-7-12(11)14/h1,6-7,9H,5,8H2,2-3H3
InChIKeyJBJUKZKKFIGSKW-UHFFFAOYSA-N
MW280.17 g/mol
LogP2.85
Rot. Bonds3

About 2-bromo-N-ethyl-5-methyl-N-prop-2-ynylbenzamide

2-bromo-N-ethyl-5-methyl-N-prop-2-ynylbenzamide (PubChem CID 80976098) has the molecular formula C13H14BrNO and a molecular weight of 280.17 g/mol. Its IUPAC name is 2-bromo-N-ethyl-5-methyl-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name2-bromo-N-ethyl-5-methyl-N-prop-2-ynylbenzamide
PubChem CID80976098
Molecular FormulaC13H14BrNO
Molecular Weight280.17 g/mol
Exact Mass279.03
IUPAC Name2-bromo-N-ethyl-5-methyl-N-prop-2-ynylbenzamide
SMILESC#CCN(CC)C(=O)c1cc(C)ccc1Br
InChIInChI=1S/C13H14BrNO/c1-4-8-15(5-2)13(16)11-9-10(3)6-7-12(11)14/h1,6-7,9H,5,8H2,2-3H3
InChIKeyJBJUKZKKFIGSKW-UHFFFAOYSA-N
XLogP2.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 52.85
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-bromo-N-[2-(dimethylamino)ethyl]-5-methyl-N-propylbenzamide
CID 81005126
2-bromo-N,N-bis(2-hydroxyethyl)-5-methylbenzamide
CID 81109663
2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid
CID 79280095
2-bromo-N,N-bis(cyclopropylmethyl)-5-methylbenzamide
CID 81002456
N-ethyl-5-fluoro-2-methyl-N-prop-2-ynylbenzamide
CID 78971177
2-bromo-N-ethyl-N-prop-2-ynylpyridine-3-carboxamide
CID 103754874
4-bromo-N-ethyl-N-prop-2-ynyl-2-(trifluoromethyl)benzamide
CID 113352643
N,N-diethyl-2,5-dimethylbenzamide
CID 15621070
2-bromo-N-propyl-N-prop-2-ynylbenzamide
CID 78971034
N-ethyl-2-hydroxy-3-methyl-N-prop-2-ynylbenzamide
CID 78971076
N-(cyclopropylmethyl)-2,5-dimethyl-N-prop-2-ynylbenzamide
CID 115532676
2-bromo-N,5-dimethyl-N-pentan-3-ylbenzamide
CID 80979017

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-ethyl-5-methyl-N-prop-2-ynylbenzamide?
The IUPAC name of 2-bromo-N-ethyl-5-methyl-N-prop-2-ynylbenzamide (CID 80976098) is 2-bromo-N-ethyl-5-methyl-N-prop-2-ynylbenzamide.
What is the SMILES notation for 2-bromo-N-ethyl-5-methyl-N-prop-2-ynylbenzamide?
The canonical SMILES for 2-bromo-N-ethyl-5-methyl-N-prop-2-ynylbenzamide is C#CCN(CC)C(=O)c1cc(C)ccc1Br.
What is the InChIKey of 2-bromo-N-ethyl-5-methyl-N-prop-2-ynylbenzamide?
The InChIKey is JBJUKZKKFIGSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO/c1-4-8-15(5-2)13(16)11-9-10(3)6-7-12(11)14/h1,6-7,9H,5,8H2,2-3H3.
What are the key properties of 2-bromo-N-ethyl-5-methyl-N-prop-2-ynylbenzamide?
2-bromo-N-ethyl-5-methyl-N-prop-2-ynylbenzamide has a molecular weight of 280.17 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-ethyl-5-methyl-N-prop-2-ynylbenzamide is sourced from PubChem (CID 80976098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).