3-(2-bromo-5-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine

C13H17BrN2O3 — CID 103013187

IUPAC3-(2-bromo-5-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine
SMILESCNC1CC(Oc2cc([N+](=O)[O-])ccc2Br)C1(C)C
InChIInChI=1S/C13H17BrN2O3/c1-13(2)11(15-3)7-12(13)19-10-6-8(16(17)18)4-5-9(10)14/h4-6,11-12,15H,7H2,1-3H3
InChIKeyYKGKMCUROGEIMW-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.12
Rot. Bonds4

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

3-(2-bromo-5-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine (PubChem CID 103013187) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 3-(2-bromo-5-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine.

Molecular Properties

Compound Name3-(2-bromo-5-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine
PubChem CID103013187
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name3-(2-bromo-5-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine
SMILESCNC1CC(Oc2cc([N+](=O)[O-])ccc2Br)C1(C)C
InChIInChI=1S/C13H17BrN2O3/c1-13(2)11(15-3)7-12(13)19-10-6-8(16(17)18)4-5-9(10)14/h4-6,11-12,15H,7H2,1-3H3
InChIKeyYKGKMCUROGEIMW-UHFFFAOYSA-N
XLogP3.12
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.12
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

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-(4-fluoro-2-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine
CID 66350692
3-(2,4-dibromophenoxy)-N,2,2-trimethylcyclobutan-1-amine
CID 66352255
N-ethyl-3-(2-methoxy-5-nitrophenoxy)-2,2-dimethylcyclobutan-1-amine
CID 66358965
3-(2-chloro-5-nitrophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine
CID 66353129
3-(2-bromo-5-nitrophenoxy)-N-ethylcyclobutan-1-amine
CID 103013152
3-(2-bromo-5-nitrophenoxy)-1-(methylamino)cyclopentane-1-carbonitrile
CID 103012159
3-(2-bromo-5-nitrophenoxy)-2-propoxycyclobutan-1-amine
CID 107943905
3-(2-methoxy-4-nitrophenoxy)-N-methylcyclobutan-1-amine
CID 66352664
3-(2-bromo-5-nitrophenoxy)-2-methoxy-N-propylcyclobutan-1-amine
CID 103013202
1-(3-bromo-2,2-dimethylcyclobutyl)oxy-3-nitrobenzene
CID 66346117

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine?
The IUPAC name of 3-(2-bromo-5-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine (CID 103013187) is 3-(2-bromo-5-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine.
What is the SMILES notation for 3-(2-bromo-5-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine?
The canonical SMILES for 3-(2-bromo-5-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine is CNC1CC(Oc2cc([N+](=O)[O-])ccc2Br)C1(C)C.
What is the InChIKey of 3-(2-bromo-5-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine?
The InChIKey is YKGKMCUROGEIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-13(2)11(15-3)7-12(13)19-10-6-8(16(17)18)4-5-9(10)14/h4-6,11-12,15H,7H2,1-3H3.
What are the key properties of 3-(2-bromo-5-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine?
3-(2-bromo-5-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine has a molecular weight of 329.19 g/mol, XLogP of 3.12, 4 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,2,2-trimethylcyclobutan-1-amine is sourced from PubChem (CID 103013187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).