tert-butyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]acetate

C15H22BrNO3 — CID 81462853

IUPACtert-butyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]acetate
SMILESCCC(NCC(=O)OC(C)(C)C)c1cc(Br)ccc1O
InChIInChI=1S/C15H22BrNO3/c1-5-12(11-8-10(16)6-7-13(11)18)17-9-14(19)20-15(2,3)4/h6-8,12,17-18H,5,9H2,1-4H3
InChIKeyRQRWKEVIGXXVJB-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.54
Rot. Bonds5

About tert-butyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]acetate

tert-butyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]acetate (PubChem CID 81462853) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is tert-butyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]acetate
PubChem CID81462853
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Nametert-butyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]acetate
SMILESCCC(NCC(=O)OC(C)(C)C)c1cc(Br)ccc1O
InChIInChI=1S/C15H22BrNO3/c1-5-12(11-8-10(16)6-7-13(11)18)17-9-14(19)20-15(2,3)4/h6-8,12,17-18H,5,9H2,1-4H3
InChIKeyRQRWKEVIGXXVJB-UHFFFAOYSA-N
XLogP3.54
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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'}

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Related Compounds

tert-butyl N-[1-(5-bromo-2-hydroxyphenyl)propylamino]carbamate
CID 107237016
4-bromo-2-[1-(2,2,2-trifluoroethylamino)propyl]phenol
CID 24705211
ethyl 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]butanoate
CID 64580649
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethylurea
CID 83109543
4-bromo-2-[1-(2-methoxyethylamino)propyl]phenol
CID 43190151
4-bromo-2-[(1R)-1-(hydroxyamino)propyl]phenol
CID 130067502
4-bromo-2-[1-(2,2-diethoxyethylamino)propyl]phenol
CID 79547688
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethanesulfonamide
CID 43551860
4-bromo-2-[1-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propyl]phenol
CID 104925227
N-[2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethyl]methanesulfonamide
CID 43107616
4-bromo-2-[1-(3-methylbut-2-enylamino)propyl]phenol
CID 103522639
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]propanoic acid
CID 54959622

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]acetate?
The IUPAC name of tert-butyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]acetate (CID 81462853) is tert-butyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]acetate.
What is the SMILES notation for tert-butyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]acetate?
The canonical SMILES for tert-butyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]acetate is CCC(NCC(=O)OC(C)(C)C)c1cc(Br)ccc1O.
What is the InChIKey of tert-butyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]acetate?
The InChIKey is RQRWKEVIGXXVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-5-12(11-8-10(16)6-7-13(11)18)17-9-14(19)20-15(2,3)4/h6-8,12,17-18H,5,9H2,1-4H3.
What are the key properties of tert-butyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]acetate?
tert-butyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]acetate has a molecular weight of 344.25 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]acetate is sourced from PubChem (CID 81462853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).