3-(2-bromo-5-nitrophenoxy)-2-propoxycyclobutan-1-amine

C13H17BrN2O4 — CID 107943905

IUPAC3-(2-bromo-5-nitrophenoxy)-2-propoxycyclobutan-1-amine
SMILESCCCOC1C(N)CC1Oc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C13H17BrN2O4/c1-2-5-19-13-10(15)7-12(13)20-11-6-8(16(17)18)3-4-9(11)14/h3-4,6,10,12-13H,2,5,7,15H2,1H3
InChIKeyXDHSSJKHGULGCF-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.63
Rot. Bonds6

About 3-(2-bromo-5-nitrophenoxy)-2-propoxycyclobutan-1-amine

3-(2-bromo-5-nitrophenoxy)-2-propoxycyclobutan-1-amine (PubChem CID 107943905) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 3-(2-bromo-5-nitrophenoxy)-2-propoxycyclobutan-1-amine.

Molecular Properties

Compound Name3-(2-bromo-5-nitrophenoxy)-2-propoxycyclobutan-1-amine
PubChem CID107943905
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name3-(2-bromo-5-nitrophenoxy)-2-propoxycyclobutan-1-amine
SMILESCCCOC1C(N)CC1Oc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C13H17BrN2O4/c1-2-5-19-13-10(15)7-12(13)20-11-6-8(16(17)18)3-4-9(11)14/h3-4,6,10,12-13H,2,5,7,15H2,1H3
InChIKeyXDHSSJKHGULGCF-UHFFFAOYSA-N
XLogP2.63
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-methyl-5-nitrophenoxy)-2-propoxycyclobutan-1-amine
CID 107943559
3-(2-bromo-5-nitrophenoxy)-2-methoxy-N-propylcyclobutan-1-amine
CID 103013202
3-(2-nitrophenoxy)-2-propoxycyclobutan-1-amine
CID 107943256
3-(2-bromo-5-nitrophenoxy)-N-ethylcyclobutan-1-amine
CID 103013152
3-(2-bromo-4-methoxyphenoxy)-2-propoxycyclobutan-1-amine
CID 107943855
3-(4-bromo-2-nitrophenoxy)-2-ethoxycyclobutan-1-amine
CID 104676585
1-bromo-2-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene
CID 103013125
3-(2-bromo-5-nitrophenoxy)-2,2-diethylcyclobutan-1-one
CID 103013102
2-ethoxy-3-(4-methyl-2-nitrophenoxy)cyclobutan-1-amine
CID 104676428
3-(2-bromo-5-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine
CID 103013187
3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-amine
CID 107943628
3-(2,6-dibromo-4-nitrophenoxy)-2-methoxycyclobutan-1-amine
CID 104674789

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-nitrophenoxy)-2-propoxycyclobutan-1-amine?
The IUPAC name of 3-(2-bromo-5-nitrophenoxy)-2-propoxycyclobutan-1-amine (CID 107943905) is 3-(2-bromo-5-nitrophenoxy)-2-propoxycyclobutan-1-amine.
What is the SMILES notation for 3-(2-bromo-5-nitrophenoxy)-2-propoxycyclobutan-1-amine?
The canonical SMILES for 3-(2-bromo-5-nitrophenoxy)-2-propoxycyclobutan-1-amine is CCCOC1C(N)CC1Oc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 3-(2-bromo-5-nitrophenoxy)-2-propoxycyclobutan-1-amine?
The InChIKey is XDHSSJKHGULGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-2-5-19-13-10(15)7-12(13)20-11-6-8(16(17)18)3-4-9(11)14/h3-4,6,10,12-13H,2,5,7,15H2,1H3.
What are the key properties of 3-(2-bromo-5-nitrophenoxy)-2-propoxycyclobutan-1-amine?
3-(2-bromo-5-nitrophenoxy)-2-propoxycyclobutan-1-amine has a molecular weight of 345.19 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-nitrophenoxy)-2-propoxycyclobutan-1-amine is sourced from PubChem (CID 107943905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).