3-(2-bromo-5-nitrophenoxy)-N-ethylcyclobutan-1-amine

C12H15BrN2O3 — CID 103013152

IUPAC3-(2-bromo-5-nitrophenoxy)-N-ethylcyclobutan-1-amine
SMILESCCNC1CC(Oc2cc([N+](=O)[O-])ccc2Br)C1
InChIInChI=1S/C12H15BrN2O3/c1-2-14-8-5-10(6-8)18-12-7-9(15(16)17)3-4-11(12)13/h3-4,7-8,10,14H,2,5-6H2,1H3
InChIKeyOVYYNSVHROVGGZ-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.88
Rot. Bonds5

About 3-(2-bromo-5-nitrophenoxy)-N-ethylcyclobutan-1-amine

3-(2-bromo-5-nitrophenoxy)-N-ethylcyclobutan-1-amine (PubChem CID 103013152) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 3-(2-bromo-5-nitrophenoxy)-N-ethylcyclobutan-1-amine.

Molecular Properties

Compound Name3-(2-bromo-5-nitrophenoxy)-N-ethylcyclobutan-1-amine
PubChem CID103013152
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name3-(2-bromo-5-nitrophenoxy)-N-ethylcyclobutan-1-amine
SMILESCCNC1CC(Oc2cc([N+](=O)[O-])ccc2Br)C1
InChIInChI=1S/C12H15BrN2O3/c1-2-14-8-5-10(6-8)18-12-7-9(15(16)17)3-4-11(12)13/h3-4,7-8,10,14H,2,5-6H2,1H3
InChIKeyOVYYNSVHROVGGZ-UHFFFAOYSA-N
XLogP2.88
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-bromo-5-nitrophenoxy)-2-propoxycyclobutan-1-amine
CID 107943905
3-(2-bromo-5-nitrophenoxy)-2-methoxy-N-propylcyclobutan-1-amine
CID 103013202
N-ethyl-3-(4-methoxy-2-nitrophenoxy)cyclobutan-1-amine
CID 66358766
3-(2-methoxy-4-nitrophenoxy)-N-methylcyclobutan-1-amine
CID 66352664
3-(2-bromo-5-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine
CID 103013187
N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-amine
CID 82000897
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
3-(2-chloro-4-nitrophenoxy)-N-methylcyclobutan-1-amine
CID 66357280
3-(2-bromo-5-nitrophenoxy)oxane
CID 107138050
3-(2-bromo-5-nitrophenoxy)-1-(methylamino)cyclopentane-1-carbonitrile
CID 103012159
2-cyclopropyloxy-1-ethyl-4-nitrobenzene
CID 59026367

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-nitrophenoxy)-N-ethylcyclobutan-1-amine?
The IUPAC name of 3-(2-bromo-5-nitrophenoxy)-N-ethylcyclobutan-1-amine (CID 103013152) is 3-(2-bromo-5-nitrophenoxy)-N-ethylcyclobutan-1-amine.
What is the SMILES notation for 3-(2-bromo-5-nitrophenoxy)-N-ethylcyclobutan-1-amine?
The canonical SMILES for 3-(2-bromo-5-nitrophenoxy)-N-ethylcyclobutan-1-amine is CCNC1CC(Oc2cc([N+](=O)[O-])ccc2Br)C1.
What is the InChIKey of 3-(2-bromo-5-nitrophenoxy)-N-ethylcyclobutan-1-amine?
The InChIKey is OVYYNSVHROVGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-2-14-8-5-10(6-8)18-12-7-9(15(16)17)3-4-11(12)13/h3-4,7-8,10,14H,2,5-6H2,1H3.
What are the key properties of 3-(2-bromo-5-nitrophenoxy)-N-ethylcyclobutan-1-amine?
3-(2-bromo-5-nitrophenoxy)-N-ethylcyclobutan-1-amine has a molecular weight of 315.17 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-nitrophenoxy)-N-ethylcyclobutan-1-amine is sourced from PubChem (CID 103013152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).