tert-butyl N-[3-(4-bromo-2-hydroxyanilino)-3-oxopropyl]carbamate

C14H19BrN2O4 — CID 162755844

IUPACtert-butyl N-[3-(4-bromo-2-hydroxyanilino)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccc(Br)cc1O
InChIInChI=1S/C14H19BrN2O4/c1-14(2,3)21-13(20)16-7-6-12(19)17-10-5-4-9(15)8-11(10)18/h4-5,8,18H,6-7H2,1-3H3,(H,16,20)(H,17,19)
InChIKeyUZIXKRNZNCFMIO-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.01
Rot. Bonds4

About tert-butyl N-[3-(4-bromo-2-hydroxyanilino)-3-oxopropyl]carbamate

tert-butyl N-[3-(4-bromo-2-hydroxyanilino)-3-oxopropyl]carbamate (PubChem CID 162755844) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is tert-butyl N-[3-(4-bromo-2-hydroxyanilino)-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-bromo-2-hydroxyanilino)-3-oxopropyl]carbamate
PubChem CID162755844
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Nametert-butyl N-[3-(4-bromo-2-hydroxyanilino)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccc(Br)cc1O
InChIInChI=1S/C14H19BrN2O4/c1-14(2,3)21-13(20)16-7-6-12(19)17-10-5-4-9(15)8-11(10)18/h4-5,8,18H,6-7H2,1-3H3,(H,16,20)(H,17,19)
InChIKeyUZIXKRNZNCFMIO-UHFFFAOYSA-N
XLogP3.01
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(5-bromo-2-hydroxyanilino)but-3-enyl]carbamate;ethane
CID 162755732
tert-butyl N-[3-[2-[[2-(3-bromophenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108920318
tert-butyl N-[3-(2-iodo-4-sulfamoylanilino)-3-oxopropyl]carbamate
CID 10742938
tert-butyl N-[3-(2-chloro-4-sulfamoylanilino)-3-oxopropyl]carbamate
CID 10667340
tert-butyl N-[3-[2-[4-(4-bromo-2-chlorophenoxy)butanoylamino]anilino]-3-oxopropyl]carbamate
CID 108920247
tert-butyl N-[3-[4-tert-butyl-2-[4-[5-tert-butyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]phenyl]anilino]-3-oxopropyl]carbamate
CID 52936926
tert-butyl N-[3-[2-[[2-(4-bromophenyl)acetyl]amino]ethylamino]-3-oxopropyl]carbamate
CID 108919137
tert-butyl 4-(2,4-dibromoanilino)-4-oxobutanoate
CID 106707168
benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate
CID 162109745
tert-butyl N-[3-oxo-3-[2-[(2,2,2-trifluoroacetyl)amino]anilino]propyl]carbamate
CID 108920183
N-(4-bromo-2-hydroxyphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 60513132
N-(4-bromo-2-hydroxyphenyl)-2-(methylamino)acetamide;hydrochloride
CID 131159794

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-bromo-2-hydroxyanilino)-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-bromo-2-hydroxyanilino)-3-oxopropyl]carbamate (CID 162755844) is tert-butyl N-[3-(4-bromo-2-hydroxyanilino)-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-bromo-2-hydroxyanilino)-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-bromo-2-hydroxyanilino)-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1ccc(Br)cc1O.
What is the InChIKey of tert-butyl N-[3-(4-bromo-2-hydroxyanilino)-3-oxopropyl]carbamate?
The InChIKey is UZIXKRNZNCFMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c1-14(2,3)21-13(20)16-7-6-12(19)17-10-5-4-9(15)8-11(10)18/h4-5,8,18H,6-7H2,1-3H3,(H,16,20)(H,17,19).
What are the key properties of tert-butyl N-[3-(4-bromo-2-hydroxyanilino)-3-oxopropyl]carbamate?
tert-butyl N-[3-(4-bromo-2-hydroxyanilino)-3-oxopropyl]carbamate has a molecular weight of 359.22 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-bromo-2-hydroxyanilino)-3-oxopropyl]carbamate is sourced from PubChem (CID 162755844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).