4-(4-bromophenoxy)-N-(2-chloroprop-2-enyl)butanamide

C13H15BrClNO2 — CID 115636838

IUPAC4-(4-bromophenoxy)-N-(2-chloroprop-2-enyl)butanamide
SMILESC=C(Cl)CNC(=O)CCCOc1ccc(Br)cc1
InChIInChI=1S/C13H15BrClNO2/c1-10(15)9-16-13(17)3-2-8-18-12-6-4-11(14)5-7-12/h4-7H,1-3,8-9H2,(H,16,17)
InChIKeyQUSCNQWJTBIBCB-UHFFFAOYSA-N
MW332.63 g/mol
LogP3.48
Rot. Bonds7

About 4-(4-bromophenoxy)-N-(2-chloroprop-2-enyl)butanamide

4-(4-bromophenoxy)-N-(2-chloroprop-2-enyl)butanamide (PubChem CID 115636838) has the molecular formula C13H15BrClNO2 and a molecular weight of 332.63 g/mol. Its IUPAC name is 4-(4-bromophenoxy)-N-(2-chloroprop-2-enyl)butanamide.

Molecular Properties

Compound Name4-(4-bromophenoxy)-N-(2-chloroprop-2-enyl)butanamide
PubChem CID115636838
Molecular FormulaC13H15BrClNO2
Molecular Weight332.63 g/mol
Exact Mass331.00
IUPAC Name4-(4-bromophenoxy)-N-(2-chloroprop-2-enyl)butanamide
SMILESC=C(Cl)CNC(=O)CCCOc1ccc(Br)cc1
InChIInChI=1S/C13H15BrClNO2/c1-10(15)9-16-13(17)3-2-8-18-12-6-4-11(14)5-7-12/h4-7H,1-3,8-9H2,(H,16,17)
InChIKeyQUSCNQWJTBIBCB-UHFFFAOYSA-N
XLogP3.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.63
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenoxy)-N-(2-bromoprop-2-enyl)propanamide
CID 47438875
4-(4-bromophenoxy)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]butanamide
CID 27760159
4-(4-bromophenoxy)-N-[(2S)-2-hydroxypropyl]butanamide
CID 83030063
1-[[4-(4-bromophenoxy)butanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449683
4-(4-bromophenoxy)-N-[(1-hydroxycyclobutyl)methyl]butanamide
CID 115668822
7-amino-N-[2-(4-bromophenoxy)ethyl]heptanamide
CID 119757498
3-(4-bromophenoxy)-N-(2-hydroxyethyl)propanamide
CID 43427786
4-(4-bromophenoxy)-N-(2-chlorophenyl)butanamide
CID 3674961
4-(4-bromophenoxy)-N-(3-hydroxy-4-methoxybutyl)butanamide
CID 103877004
4-(4-bromophenoxy)-N-[(2R)-2-phenylpropyl]butanamide
CID 9302251
4-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]butanamide
CID 9304132
4-(4-bromophenoxy)-N-pyridin-4-ylbutanamide
CID 27700039

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenoxy)-N-(2-chloroprop-2-enyl)butanamide?
The IUPAC name of 4-(4-bromophenoxy)-N-(2-chloroprop-2-enyl)butanamide (CID 115636838) is 4-(4-bromophenoxy)-N-(2-chloroprop-2-enyl)butanamide.
What is the SMILES notation for 4-(4-bromophenoxy)-N-(2-chloroprop-2-enyl)butanamide?
The canonical SMILES for 4-(4-bromophenoxy)-N-(2-chloroprop-2-enyl)butanamide is C=C(Cl)CNC(=O)CCCOc1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenoxy)-N-(2-chloroprop-2-enyl)butanamide?
The InChIKey is QUSCNQWJTBIBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO2/c1-10(15)9-16-13(17)3-2-8-18-12-6-4-11(14)5-7-12/h4-7H,1-3,8-9H2,(H,16,17).
What are the key properties of 4-(4-bromophenoxy)-N-(2-chloroprop-2-enyl)butanamide?
4-(4-bromophenoxy)-N-(2-chloroprop-2-enyl)butanamide has a molecular weight of 332.63 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenoxy)-N-(2-chloroprop-2-enyl)butanamide is sourced from PubChem (CID 115636838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).