4-bromo-2-[1-(2-but-3-enoxyethylamino)propyl]phenol

C15H22BrNO2 — CID 104925237

IUPAC4-bromo-2-[1-(2-but-3-enoxyethylamino)propyl]phenol
SMILESC=CCCOCCNC(CC)c1cc(Br)ccc1O
InChIInChI=1S/C15H22BrNO2/c1-3-5-9-19-10-8-17-14(4-2)13-11-12(16)6-7-15(13)18/h3,6-7,11,14,17-18H,1,4-5,8-10H2,2H3
InChIKeyGQCHAKRUKPDOQJ-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.79
Rot. Bonds9

About 4-bromo-2-[1-(2-but-3-enoxyethylamino)propyl]phenol

4-bromo-2-[1-(2-but-3-enoxyethylamino)propyl]phenol (PubChem CID 104925237) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 4-bromo-2-[1-(2-but-3-enoxyethylamino)propyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-(2-but-3-enoxyethylamino)propyl]phenol
PubChem CID104925237
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name4-bromo-2-[1-(2-but-3-enoxyethylamino)propyl]phenol
SMILESC=CCCOCCNC(CC)c1cc(Br)ccc1O
InChIInChI=1S/C15H22BrNO2/c1-3-5-9-19-10-8-17-14(4-2)13-11-12(16)6-7-15(13)18/h3,6-7,11,14,17-18H,1,4-5,8-10H2,2H3
InChIKeyGQCHAKRUKPDOQJ-UHFFFAOYSA-N
XLogP3.79
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[1-(2-methoxyethylamino)propyl]phenol
CID 43190151
1-(3-bromophenyl)-N-(2-but-3-enoxyethyl)propan-1-amine
CID 113349211
1-(5-bromo-2-fluorophenyl)-N-(2-but-3-enoxyethyl)ethanamine
CID 113349199
2-[1-(2-but-3-enoxyethylamino)ethyl]benzene-1,4-diol
CID 114183605
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethanesulfonamide
CID 43551860
4-bromo-2-[1-[3-[methyl(propan-2-yl)amino]propylamino]propyl]phenol
CID 104924511
N-[2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethyl]methanesulfonamide
CID 43107616
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethylurea
CID 83109543
4-bromo-2-[1-(3-methylbut-2-enylamino)propyl]phenol
CID 103522639
4-bromo-2-[(1R)-1-(hydroxyamino)propyl]phenol
CID 130067502
4-bromo-2-[1-(2,2-diethoxyethylamino)propyl]phenol
CID 79547688
ethyl 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]butanoate
CID 64580649

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-(2-but-3-enoxyethylamino)propyl]phenol?
The IUPAC name of 4-bromo-2-[1-(2-but-3-enoxyethylamino)propyl]phenol (CID 104925237) is 4-bromo-2-[1-(2-but-3-enoxyethylamino)propyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-(2-but-3-enoxyethylamino)propyl]phenol?
The canonical SMILES for 4-bromo-2-[1-(2-but-3-enoxyethylamino)propyl]phenol is C=CCCOCCNC(CC)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-(2-but-3-enoxyethylamino)propyl]phenol?
The InChIKey is GQCHAKRUKPDOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-3-5-9-19-10-8-17-14(4-2)13-11-12(16)6-7-15(13)18/h3,6-7,11,14,17-18H,1,4-5,8-10H2,2H3.
What are the key properties of 4-bromo-2-[1-(2-but-3-enoxyethylamino)propyl]phenol?
4-bromo-2-[1-(2-but-3-enoxyethylamino)propyl]phenol has a molecular weight of 328.25 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-(2-but-3-enoxyethylamino)propyl]phenol is sourced from PubChem (CID 104925237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).