4-(2-bromo-4-tert-butylphenoxy)-N-pentylbutanamide

C19H30BrNO2 — CID 19201307

IUPAC4-(2-bromo-4-tert-butylphenoxy)-N-pentylbutanamide
SMILESCCCCCNC(=O)CCCOc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C19H30BrNO2/c1-5-6-7-12-21-18(22)9-8-13-23-17-11-10-15(14-16(17)20)19(2,3)4/h10-11,14H,5-9,12-13H2,1-4H3,(H,21,22)
InChIKeyBJKCNZVPZQSGAR-UHFFFAOYSA-N
MW384.36 g/mol
LogP5.21
Rot. Bonds9

About 4-(2-bromo-4-tert-butylphenoxy)-N-pentylbutanamide

4-(2-bromo-4-tert-butylphenoxy)-N-pentylbutanamide (PubChem CID 19201307) has the molecular formula C19H30BrNO2 and a molecular weight of 384.36 g/mol. Its IUPAC name is 4-(2-bromo-4-tert-butylphenoxy)-N-pentylbutanamide.

Molecular Properties

Compound Name4-(2-bromo-4-tert-butylphenoxy)-N-pentylbutanamide
PubChem CID19201307
Molecular FormulaC19H30BrNO2
Molecular Weight384.36 g/mol
Exact Mass383.15
IUPAC Name4-(2-bromo-4-tert-butylphenoxy)-N-pentylbutanamide
SMILESCCCCCNC(=O)CCCOc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C19H30BrNO2/c1-5-6-7-12-21-18(22)9-8-13-23-17-11-10-15(14-16(17)20)19(2,3)4/h10-11,14H,5-9,12-13H2,1-4H3,(H,21,22)
InChIKeyBJKCNZVPZQSGAR-UHFFFAOYSA-N
XLogP5.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.36
LogP ≤ 55.21
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

4-(2-bromo-4-methylphenoxy)-N-pentylbutanamide
CID 19201308
4-(2-bromo-4-tert-butylphenoxy)-N-[2-(ethylsulfonylamino)ethyl]butanamide
CID 108572938
4-(2-bromo-4-tert-butylphenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanamide
CID 108932581
4-(2-bromo-4-tert-butylphenoxy)-N-prop-2-enylbutanamide
CID 19201321
4-(2-bromo-4-tert-butylphenoxy)-N-(2-methylpropyl)butanamide
CID 19201294
4-(4-tert-butylphenoxy)-N-pentylbutanamide
CID 19173675
4-(2-bromo-4-tert-butylphenoxy)-N-(4-butylphenyl)butanamide
CID 19201575
4-(2-bromo-4-tert-butylphenoxy)-N-phenylbutanamide
CID 19201486
4-(2-bromo-4-tert-butylphenoxy)-N-(2-bromo-4-butylphenyl)butanamide
CID 53267642
4-(2-bromo-4-tert-butylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 19201525
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-methoxypropyl)urea
CID 108881958
butyl 3-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]benzoate
CID 19201838

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-pentylbutanamide?
The IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-pentylbutanamide (CID 19201307) is 4-(2-bromo-4-tert-butylphenoxy)-N-pentylbutanamide.
What is the SMILES notation for 4-(2-bromo-4-tert-butylphenoxy)-N-pentylbutanamide?
The canonical SMILES for 4-(2-bromo-4-tert-butylphenoxy)-N-pentylbutanamide is CCCCCNC(=O)CCCOc1ccc(C(C)(C)C)cc1Br.
What is the InChIKey of 4-(2-bromo-4-tert-butylphenoxy)-N-pentylbutanamide?
The InChIKey is BJKCNZVPZQSGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BrNO2/c1-5-6-7-12-21-18(22)9-8-13-23-17-11-10-15(14-16(17)20)19(2,3)4/h10-11,14H,5-9,12-13H2,1-4H3,(H,21,22).
What are the key properties of 4-(2-bromo-4-tert-butylphenoxy)-N-pentylbutanamide?
4-(2-bromo-4-tert-butylphenoxy)-N-pentylbutanamide has a molecular weight of 384.36 g/mol, XLogP of 5.21, 9 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-pentylbutanamide is sourced from PubChem (CID 19201307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).