3-bromo-N-ethyl-N-(4-methylphenyl)prop-2-ynamide

C12H12BrNO — CID 130707368

IUPAC3-bromo-N-ethyl-N-(4-methylphenyl)prop-2-ynamide
SMILESCCN(C(=O)C#CBr)c1ccc(C)cc1
InChIInChI=1S/C12H12BrNO/c1-3-14(12(15)8-9-13)11-6-4-10(2)5-7-11/h4-7H,3H2,1-2H3
InChIKeyMORUSUBNLDYPBU-UHFFFAOYSA-N
MW266.14 g/mol
LogP2.70
Rot. Bonds2

About 3-bromo-N-ethyl-N-(4-methylphenyl)prop-2-ynamide

3-bromo-N-ethyl-N-(4-methylphenyl)prop-2-ynamide (PubChem CID 130707368) has the molecular formula C12H12BrNO and a molecular weight of 266.14 g/mol. Its IUPAC name is 3-bromo-N-ethyl-N-(4-methylphenyl)prop-2-ynamide.

Molecular Properties

Compound Name3-bromo-N-ethyl-N-(4-methylphenyl)prop-2-ynamide
PubChem CID130707368
Molecular FormulaC12H12BrNO
Molecular Weight266.14 g/mol
Exact Mass265.01
IUPAC Name3-bromo-N-ethyl-N-(4-methylphenyl)prop-2-ynamide
SMILESCCN(C(=O)C#CBr)c1ccc(C)cc1
InChIInChI=1S/C12H12BrNO/c1-3-14(12(15)8-9-13)11-6-4-10(2)5-7-11/h4-7H,3H2,1-2H3
InChIKeyMORUSUBNLDYPBU-UHFFFAOYSA-N
XLogP2.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 52.70
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

3-bromo-N-ethyl-N-(2-methylphenyl)prop-2-ynamide
CID 130642345
ethane;N-ethyl-N-(4-methylphenyl)acetamide
CID 143607666
N-ethyl-2-methyl-N-(4-methylphenyl)propanamide
CID 60737044
(2R)-2-amino-N-ethyl-N-(4-methylphenyl)propanamide
CID 78979225
N-ethyl-N-(4-methylphenyl)-3-sulfanylpropanamide
CID 107027712
2-cyano-N-ethyl-N-(4-methylphenyl)propanamide
CID 55207914
2-chloro-N-[ethyl-(4-methylphenyl)carbamoyl]propanamide
CID 62002328
ethyl-(4-methylphenyl)carbamodithioic acid
CID 154283267
N-ethyl-N-(4-methylphenyl)azepane-1-carboxamide
CID 116655376
6-bromo-N-ethyl-N-(4-methylphenyl)pyridine-2-carboxamide
CID 103889658
N-ethyl-N-(4-methylphenyl)-2-propoxyacetamide
CID 113227387
3-bromo-5-chloro-N-ethyl-N-(4-methylphenyl)benzamide
CID 107952307

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-ethyl-N-(4-methylphenyl)prop-2-ynamide?
The IUPAC name of 3-bromo-N-ethyl-N-(4-methylphenyl)prop-2-ynamide (CID 130707368) is 3-bromo-N-ethyl-N-(4-methylphenyl)prop-2-ynamide.
What is the SMILES notation for 3-bromo-N-ethyl-N-(4-methylphenyl)prop-2-ynamide?
The canonical SMILES for 3-bromo-N-ethyl-N-(4-methylphenyl)prop-2-ynamide is CCN(C(=O)C#CBr)c1ccc(C)cc1.
What is the InChIKey of 3-bromo-N-ethyl-N-(4-methylphenyl)prop-2-ynamide?
The InChIKey is MORUSUBNLDYPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO/c1-3-14(12(15)8-9-13)11-6-4-10(2)5-7-11/h4-7H,3H2,1-2H3.
What are the key properties of 3-bromo-N-ethyl-N-(4-methylphenyl)prop-2-ynamide?
3-bromo-N-ethyl-N-(4-methylphenyl)prop-2-ynamide has a molecular weight of 266.14 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-ethyl-N-(4-methylphenyl)prop-2-ynamide is sourced from PubChem (CID 130707368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).