3-amino-4-[2-(4-bromophenoxy)propylamino]cyclobut-3-ene-1,2-dione

C13H13BrN2O3 — CID 167837728

IUPAC3-amino-4-[2-(4-bromophenoxy)propylamino]cyclobut-3-ene-1,2-dione
SMILESCC(CNc1c(N)c(=O)c1=O)Oc1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O3/c1-7(19-9-4-2-8(14)3-5-9)6-16-11-10(15)12(17)13(11)18/h2-5,7,16H,6,15H2,1H3
InChIKeyHWOJPZQXECTKOV-UHFFFAOYSA-N
MW325.16 g/mol
LogP1.51
Rot. Bonds5

About 3-amino-4-[2-(4-bromophenoxy)propylamino]cyclobut-3-ene-1,2-dione

3-amino-4-[2-(4-bromophenoxy)propylamino]cyclobut-3-ene-1,2-dione (PubChem CID 167837728) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 3-amino-4-[2-(4-bromophenoxy)propylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[2-(4-bromophenoxy)propylamino]cyclobut-3-ene-1,2-dione
PubChem CID167837728
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name3-amino-4-[2-(4-bromophenoxy)propylamino]cyclobut-3-ene-1,2-dione
SMILESCC(CNc1c(N)c(=O)c1=O)Oc1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O3/c1-7(19-9-4-2-8(14)3-5-9)6-16-11-10(15)12(17)13(11)18/h2-5,7,16H,6,15H2,1H3
InChIKeyHWOJPZQXECTKOV-UHFFFAOYSA-N
XLogP1.51
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]amino]cyclobut-3-ene-1,2-dione
CID 167893265
2-(4-bromophenoxy)-N-propan-2-ylpropan-1-amine
CID 62454236
[(2S)-2-(4-bromophenoxy)propyl]carbamic acid
CID 68731194
N-[2-(4-bromophenoxy)propyl]pentan-2-amine
CID 62572592
2-(4-bromophenoxy)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62570732
5-bromo-N-[2-(4-methoxyphenoxy)propyl]pyridin-2-amine
CID 133323967
2-[4-(4-bromophenoxy)phenoxy]propan-1-ol
CID 21408033
2-(4-bromophenoxy)-N-ethyl-3-methylbutan-1-amine
CID 62453543
1-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-[2-(4-bromophenoxy)propyl]urea
CID 166331509
1-bromo-4-(1-bromoethoxy)benzene
CID 68938279
2-[2-(4-bromophenoxy)propyl]-1-tert-butylguanidine;hydroiodide
CID 119148338
tert-butyl (4S)-4-(4-bromophenoxy)pentanoate
CID 153054942

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(4-bromophenoxy)propylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[2-(4-bromophenoxy)propylamino]cyclobut-3-ene-1,2-dione (CID 167837728) is 3-amino-4-[2-(4-bromophenoxy)propylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[2-(4-bromophenoxy)propylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[2-(4-bromophenoxy)propylamino]cyclobut-3-ene-1,2-dione is CC(CNc1c(N)c(=O)c1=O)Oc1ccc(Br)cc1.
What is the InChIKey of 3-amino-4-[2-(4-bromophenoxy)propylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is HWOJPZQXECTKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-7(19-9-4-2-8(14)3-5-9)6-16-11-10(15)12(17)13(11)18/h2-5,7,16H,6,15H2,1H3.
What are the key properties of 3-amino-4-[2-(4-bromophenoxy)propylamino]cyclobut-3-ene-1,2-dione?
3-amino-4-[2-(4-bromophenoxy)propylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 325.16 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(4-bromophenoxy)propylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 167837728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).