ethyl 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]butanoate

C15H22BrNO3 — CID 64580649

IUPACethyl 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]butanoate
SMILESCCOC(=O)CCCNC(CC)c1cc(Br)ccc1O
InChIInChI=1S/C15H22BrNO3/c1-3-13(12-10-11(16)7-8-14(12)18)17-9-5-6-15(19)20-4-2/h7-8,10,13,17-18H,3-6,9H2,1-2H3
InChIKeyVTZCROMYJBXXTF-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.54
Rot. Bonds8

About ethyl 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]butanoate

ethyl 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]butanoate (PubChem CID 64580649) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is ethyl 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]butanoate
PubChem CID64580649
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Nameethyl 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]butanoate
SMILESCCOC(=O)CCCNC(CC)c1cc(Br)ccc1O
InChIInChI=1S/C15H22BrNO3/c1-3-13(12-10-11(16)7-8-14(12)18)17-9-5-6-15(19)20-4-2/h7-8,10,13,17-18H,3-6,9H2,1-2H3
InChIKeyVTZCROMYJBXXTF-UHFFFAOYSA-N
XLogP3.54
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethylurea
CID 83109543
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethanesulfonamide
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4-bromo-2-[1-[3-[methyl(propan-2-yl)amino]propylamino]propyl]phenol
CID 104924511
4-bromo-2-[1-(2-methoxyethylamino)propyl]phenol
CID 43190151
ethyl 4-[1-(4-hydroxyphenyl)propylamino]butanoate
CID 64580660
N-[2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethyl]methanesulfonamide
CID 43107616
tert-butyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]acetate
CID 81462853
ethyl 2-(5-bromo-2-hydroxyphenyl)-2-hydroxyacetate
CID 117439456
4-bromo-2-[1-(2,2-diethoxyethylamino)propyl]phenol
CID 79547688
4-bromo-2-[1-(2,2,2-trifluoroethylamino)propyl]phenol
CID 24705211
4-bromo-2-[(1R)-1-(hydroxyamino)propyl]phenol
CID 130067502
4-bromo-2-[1-(2-but-3-enoxyethylamino)propyl]phenol
CID 104925237

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]butanoate?
The IUPAC name of ethyl 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]butanoate (CID 64580649) is ethyl 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]butanoate.
What is the SMILES notation for ethyl 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]butanoate?
The canonical SMILES for ethyl 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]butanoate is CCOC(=O)CCCNC(CC)c1cc(Br)ccc1O.
What is the InChIKey of ethyl 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]butanoate?
The InChIKey is VTZCROMYJBXXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-3-13(12-10-11(16)7-8-14(12)18)17-9-5-6-15(19)20-4-2/h7-8,10,13,17-18H,3-6,9H2,1-2H3.
What are the key properties of ethyl 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]butanoate?
ethyl 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]butanoate has a molecular weight of 344.25 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]butanoate is sourced from PubChem (CID 64580649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).