4-(2-bromo-4-tert-butylphenoxy)-N-prop-2-enylbutanamide

C17H24BrNO2 — CID 19201321

IUPAC4-(2-bromo-4-tert-butylphenoxy)-N-prop-2-enylbutanamide
SMILESC=CCNC(=O)CCCOc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C17H24BrNO2/c1-5-10-19-16(20)7-6-11-21-15-9-8-13(12-14(15)18)17(2,3)4/h5,8-9,12H,1,6-7,10-11H2,2-4H3,(H,19,20)
InChIKeyXRSBICKQPWUOOI-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.21
Rot. Bonds7

About 4-(2-bromo-4-tert-butylphenoxy)-N-prop-2-enylbutanamide

4-(2-bromo-4-tert-butylphenoxy)-N-prop-2-enylbutanamide (PubChem CID 19201321) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is 4-(2-bromo-4-tert-butylphenoxy)-N-prop-2-enylbutanamide.

Molecular Properties

Compound Name4-(2-bromo-4-tert-butylphenoxy)-N-prop-2-enylbutanamide
PubChem CID19201321
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Name4-(2-bromo-4-tert-butylphenoxy)-N-prop-2-enylbutanamide
SMILESC=CCNC(=O)CCCOc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C17H24BrNO2/c1-5-10-19-16(20)7-6-11-21-15-9-8-13(12-14(15)18)17(2,3)4/h5,8-9,12H,1,6-7,10-11H2,2-4H3,(H,19,20)
InChIKeyXRSBICKQPWUOOI-UHFFFAOYSA-N
XLogP4.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2-bromo-4-tert-butylphenoxy)-N-prop-2-enylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-bromo-4-tert-butylphenoxy)-N-(2-methylpropyl)butanamide
CID 19201294
4-(2-bromo-4-tert-butylphenoxy)-N-pentylbutanamide
CID 19201307
4-(2-bromo-4-tert-butylphenoxy)-N-phenylbutanamide
CID 19201486
4-(2-bromo-4-tert-butylphenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanamide
CID 108932581
4-(2-bromo-4-tert-butylphenoxy)-N-[2-(ethylsulfonylamino)ethyl]butanamide
CID 108572938
4-(2-bromo-4-tert-butylphenoxy)-N-[4-[(2-cyanoacetyl)amino]phenyl]butanamide
CID 108922519
4-(2-bromo-4-tert-butylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 19201525
4-(2-bromo-4-tert-butylphenoxy)-N-(4-butylphenyl)butanamide
CID 19201575
1-N',9-N'-bis[2-(2-bromo-4-tert-butylphenoxy)acetyl]nonanedihydrazide
CID 4922528
4-(2-bromo-4-tert-butylphenoxy)-N-(1,3-thiazol-2-yl)butanamide
CID 19202115
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-methoxypropyl)urea
CID 108881958
N-(1-acetylpiperidin-4-yl)-4-(2-bromo-4-tert-butylphenoxy)butanamide
CID 108561147

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-prop-2-enylbutanamide?
The IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-prop-2-enylbutanamide (CID 19201321) is 4-(2-bromo-4-tert-butylphenoxy)-N-prop-2-enylbutanamide.
What is the SMILES notation for 4-(2-bromo-4-tert-butylphenoxy)-N-prop-2-enylbutanamide?
The canonical SMILES for 4-(2-bromo-4-tert-butylphenoxy)-N-prop-2-enylbutanamide is C=CCNC(=O)CCCOc1ccc(C(C)(C)C)cc1Br.
What is the InChIKey of 4-(2-bromo-4-tert-butylphenoxy)-N-prop-2-enylbutanamide?
The InChIKey is XRSBICKQPWUOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-5-10-19-16(20)7-6-11-21-15-9-8-13(12-14(15)18)17(2,3)4/h5,8-9,12H,1,6-7,10-11H2,2-4H3,(H,19,20).
What are the key properties of 4-(2-bromo-4-tert-butylphenoxy)-N-prop-2-enylbutanamide?
4-(2-bromo-4-tert-butylphenoxy)-N-prop-2-enylbutanamide has a molecular weight of 354.29 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-tert-butylphenoxy)-N-prop-2-enylbutanamide is sourced from PubChem (CID 19201321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).