3-(2-bromo-5-nitrophenoxy)-2-methoxy-N-propylcyclobutan-1-amine

C14H19BrN2O4 — CID 103013202

IUPAC3-(2-bromo-5-nitrophenoxy)-2-methoxy-N-propylcyclobutan-1-amine
SMILESCCCNC1CC(Oc2cc([N+](=O)[O-])ccc2Br)C1OC
InChIInChI=1S/C14H19BrN2O4/c1-3-6-16-11-8-13(14(11)20-2)21-12-7-9(17(18)19)4-5-10(12)15/h4-5,7,11,13-14,16H,3,6,8H2,1-2H3
InChIKeyDEJGWFVOGRZWEG-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.89
Rot. Bonds7

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

3-(2-bromo-5-nitrophenoxy)-2-methoxy-N-propylcyclobutan-1-amine (PubChem CID 103013202) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is 3-(2-bromo-5-nitrophenoxy)-2-methoxy-N-propylcyclobutan-1-amine.

Molecular Properties

Compound Name3-(2-bromo-5-nitrophenoxy)-2-methoxy-N-propylcyclobutan-1-amine
PubChem CID103013202
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Name3-(2-bromo-5-nitrophenoxy)-2-methoxy-N-propylcyclobutan-1-amine
SMILESCCCNC1CC(Oc2cc([N+](=O)[O-])ccc2Br)C1OC
InChIInChI=1S/C14H19BrN2O4/c1-3-6-16-11-8-13(14(11)20-2)21-12-7-9(17(18)19)4-5-10(12)15/h4-5,7,11,13-14,16H,3,6,8H2,1-2H3
InChIKeyDEJGWFVOGRZWEG-UHFFFAOYSA-N
XLogP2.89
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.89
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

2-methoxy-3-(3-nitrophenoxy)-N-propylcyclobutan-1-amine
CID 104674385
3-(2-bromo-5-nitrophenoxy)-2-propoxycyclobutan-1-amine
CID 107943905
3-(2-bromo-5-nitrophenoxy)-N-ethylcyclobutan-1-amine
CID 103013152
3-(4-bromo-3-methylphenoxy)-2-methoxy-N-propylcyclobutan-1-amine
CID 104675018
3-(2-bromo-5-nitrophenoxy)-2,2-diethylcyclobutan-1-one
CID 103013102
3-(2-chloro-4-fluorophenoxy)-2-methoxy-N-propylcyclobutan-1-amine
CID 104674733
2-ethoxy-3-(2-methoxy-4-nitrophenoxy)-N-methylcyclobutan-1-amine
CID 104676461
2-ethoxy-3-[(2-nitro-3-pyridinyl)oxy]-N-propylcyclobutan-1-amine
CID 104676250
3-(2-bromo-4-fluorophenoxy)-2-propoxy-N-propylcyclobutan-1-amine
CID 107943309
3-(2-methyl-5-nitrophenoxy)-2-propoxycyclobutan-1-amine
CID 107943559
3-(2-bromo-5-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine
CID 103013187
1-bromo-2-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene
CID 103013125

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-nitrophenoxy)-2-methoxy-N-propylcyclobutan-1-amine?
The IUPAC name of 3-(2-bromo-5-nitrophenoxy)-2-methoxy-N-propylcyclobutan-1-amine (CID 103013202) is 3-(2-bromo-5-nitrophenoxy)-2-methoxy-N-propylcyclobutan-1-amine.
What is the SMILES notation for 3-(2-bromo-5-nitrophenoxy)-2-methoxy-N-propylcyclobutan-1-amine?
The canonical SMILES for 3-(2-bromo-5-nitrophenoxy)-2-methoxy-N-propylcyclobutan-1-amine is CCCNC1CC(Oc2cc([N+](=O)[O-])ccc2Br)C1OC.
What is the InChIKey of 3-(2-bromo-5-nitrophenoxy)-2-methoxy-N-propylcyclobutan-1-amine?
The InChIKey is DEJGWFVOGRZWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c1-3-6-16-11-8-13(14(11)20-2)21-12-7-9(17(18)19)4-5-10(12)15/h4-5,7,11,13-14,16H,3,6,8H2,1-2H3.
What are the key properties of 3-(2-bromo-5-nitrophenoxy)-2-methoxy-N-propylcyclobutan-1-amine?
3-(2-bromo-5-nitrophenoxy)-2-methoxy-N-propylcyclobutan-1-amine has a molecular weight of 359.22 g/mol, XLogP of 2.89, 7 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-methoxy-N-propylcyclobutan-1-amine is sourced from PubChem (CID 103013202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).