[4-bromo-2-(2-methoxy-5-nitrophenoxy)phenyl]methanamine

C14H13BrN2O4 — CID 61032055

IUPAC[4-bromo-2-(2-methoxy-5-nitrophenoxy)phenyl]methanamine
SMILESCOc1ccc([N+](=O)[O-])cc1Oc1cc(Br)ccc1CN
InChIInChI=1S/C14H13BrN2O4/c1-20-12-5-4-11(17(18)19)7-14(12)21-13-6-10(15)3-2-9(13)8-16/h2-7H,8,16H2,1H3
InChIKeyMJNPNKCTVXUJNM-UHFFFAOYSA-N
MW353.17 g/mol
LogP3.62
Rot. Bonds5

About [4-bromo-2-(2-methoxy-5-nitrophenoxy)phenyl]methanamine

[4-bromo-2-(2-methoxy-5-nitrophenoxy)phenyl]methanamine (PubChem CID 61032055) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is [4-bromo-2-(2-methoxy-5-nitrophenoxy)phenyl]methanamine.

Molecular Properties

Compound Name[4-bromo-2-(2-methoxy-5-nitrophenoxy)phenyl]methanamine
PubChem CID61032055
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Name[4-bromo-2-(2-methoxy-5-nitrophenoxy)phenyl]methanamine
SMILESCOc1ccc([N+](=O)[O-])cc1Oc1cc(Br)ccc1CN
InChIInChI=1S/C14H13BrN2O4/c1-20-12-5-4-11(17(18)19)7-14(12)21-13-6-10(15)3-2-9(13)8-16/h2-7H,8,16H2,1H3
InChIKeyMJNPNKCTVXUJNM-UHFFFAOYSA-N
XLogP3.62
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 53.62
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

[4-chloro-2-(2-methoxy-5-nitrophenoxy)phenyl]methanamine
CID 114856723
[4-bromo-2-(5-methoxy-2-nitrophenoxy)phenyl]methanamine
CID 102702893
1-bromo-2-[5-bromo-2-(chloromethyl)phenoxy]-4-nitrobenzene
CID 103010930
[4-chloro-2-(2-methoxy-5-nitrophenoxy)phenyl]methanol
CID 114846141
2-(2-fluoro-4-nitrophenoxy)-1-methoxy-4-nitrobenzene
CID 154791901
[4-bromo-2-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine
CID 114417321
[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]methanamine
CID 61030911
azane;2-(2-methoxy-4-nitrophenyl)ethanamine
CID 19827481
2-(2-methoxy-5-nitrophenoxy)ethanamine
CID 18980081
3-bromo-4-(2-methoxy-5-nitrophenoxy)benzonitrile
CID 82785694
2-[(5-bromo-2-fluorophenoxy)methyl]-1-methoxy-4-nitrobenzene
CID 114672725
[4-(2-methoxy-4-nitrophenoxy)phenyl]methanamine
CID 62110461

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(2-methoxy-5-nitrophenoxy)phenyl]methanamine?
The IUPAC name of [4-bromo-2-(2-methoxy-5-nitrophenoxy)phenyl]methanamine (CID 61032055) is [4-bromo-2-(2-methoxy-5-nitrophenoxy)phenyl]methanamine.
What is the SMILES notation for [4-bromo-2-(2-methoxy-5-nitrophenoxy)phenyl]methanamine?
The canonical SMILES for [4-bromo-2-(2-methoxy-5-nitrophenoxy)phenyl]methanamine is COc1ccc([N+](=O)[O-])cc1Oc1cc(Br)ccc1CN.
What is the InChIKey of [4-bromo-2-(2-methoxy-5-nitrophenoxy)phenyl]methanamine?
The InChIKey is MJNPNKCTVXUJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4/c1-20-12-5-4-11(17(18)19)7-14(12)21-13-6-10(15)3-2-9(13)8-16/h2-7H,8,16H2,1H3.
What are the key properties of [4-bromo-2-(2-methoxy-5-nitrophenoxy)phenyl]methanamine?
[4-bromo-2-(2-methoxy-5-nitrophenoxy)phenyl]methanamine has a molecular weight of 353.17 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(2-methoxy-5-nitrophenoxy)phenyl]methanamine is sourced from PubChem (CID 61032055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).