2-(5-bromo-2-formyl-N-propylanilino)-N-methylacetamide

C13H17BrN2O2 — CID 54984775

IUPAC2-(5-bromo-2-formyl-N-propylanilino)-N-methylacetamide
SMILESCCCN(CC(=O)NC)c1cc(Br)ccc1C=O
InChIInChI=1S/C13H17BrN2O2/c1-3-6-16(8-13(18)15-2)12-7-11(14)5-4-10(12)9-17/h4-5,7,9H,3,6,8H2,1-2H3,(H,15,18)
InChIKeyKOUWWYVFLUIDJG-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.22
Rot. Bonds6

About 2-(5-bromo-2-formyl-N-propylanilino)-N-methylacetamide

2-(5-bromo-2-formyl-N-propylanilino)-N-methylacetamide (PubChem CID 54984775) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 2-(5-bromo-2-formyl-N-propylanilino)-N-methylacetamide.

Molecular Properties

Compound Name2-(5-bromo-2-formyl-N-propylanilino)-N-methylacetamide
PubChem CID54984775
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name2-(5-bromo-2-formyl-N-propylanilino)-N-methylacetamide
SMILESCCCN(CC(=O)NC)c1cc(Br)ccc1C=O
InChIInChI=1S/C13H17BrN2O2/c1-3-6-16(8-13(18)15-2)12-7-11(14)5-4-10(12)9-17/h4-5,7,9H,3,6,8H2,1-2H3,(H,15,18)
InChIKeyKOUWWYVFLUIDJG-UHFFFAOYSA-N
XLogP2.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-2-formyl-N-methylanilino)-N-methylacetamide
CID 114843948
2-[bis(2-methylpropyl)amino]-4-bromobenzaldehyde
CID 63534448
4-bromo-2-[2-(dimethylamino)ethyl-methylamino]benzaldehyde
CID 63695233
2-(2-bromo-4-cyano-N-propylanilino)-N-methylacetamide
CID 82797275
(E)-3-[5-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
CID 114061884
2-[5-bromo-N-ethyl-2-(1-hydroxyethyl)anilino]-N-methylacetamide
CID 82969371
2-[5-bromo-2-(ethylaminomethyl)-N-methylanilino]-N-methylacetamide
CID 43375159
2,4-dibromo-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide
CID 103882596
4-bromo-2-[3-(dimethylamino)propyl-methylamino]benzaldehyde
CID 63695237
4-bromo-2-[methyl(3-methylbutyl)amino]benzaldehyde
CID 61428831
2-(2-amino-5-bromo-N-propylanilino)-N,N-dimethylacetamide
CID 65343338
4-bromo-2-[butan-2-yl(butyl)amino]benzaldehyde
CID 63534451

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-formyl-N-propylanilino)-N-methylacetamide?
The IUPAC name of 2-(5-bromo-2-formyl-N-propylanilino)-N-methylacetamide (CID 54984775) is 2-(5-bromo-2-formyl-N-propylanilino)-N-methylacetamide.
What is the SMILES notation for 2-(5-bromo-2-formyl-N-propylanilino)-N-methylacetamide?
The canonical SMILES for 2-(5-bromo-2-formyl-N-propylanilino)-N-methylacetamide is CCCN(CC(=O)NC)c1cc(Br)ccc1C=O.
What is the InChIKey of 2-(5-bromo-2-formyl-N-propylanilino)-N-methylacetamide?
The InChIKey is KOUWWYVFLUIDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-3-6-16(8-13(18)15-2)12-7-11(14)5-4-10(12)9-17/h4-5,7,9H,3,6,8H2,1-2H3,(H,15,18).
What are the key properties of 2-(5-bromo-2-formyl-N-propylanilino)-N-methylacetamide?
2-(5-bromo-2-formyl-N-propylanilino)-N-methylacetamide has a molecular weight of 313.19 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-formyl-N-propylanilino)-N-methylacetamide is sourced from PubChem (CID 54984775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).