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

C13H11BrN2O3 — CID 65431306

IUPAC[2-(4-bromo-2-nitrophenoxy)phenyl]methanamine
SMILESNCc1ccccc1Oc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11BrN2O3/c14-10-5-6-13(11(7-10)16(17)18)19-12-4-2-1-3-9(12)8-15/h1-7H,8,15H2
InChIKeyCQHJXIUURRJWNL-UHFFFAOYSA-N
MW323.15 g/mol
LogP3.61
Rot. Bonds4

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

[2-(4-bromo-2-nitrophenoxy)phenyl]methanamine (PubChem CID 65431306) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is [2-(4-bromo-2-nitrophenoxy)phenyl]methanamine.

Molecular Properties

Compound Name[2-(4-bromo-2-nitrophenoxy)phenyl]methanamine
PubChem CID65431306
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name[2-(4-bromo-2-nitrophenoxy)phenyl]methanamine
SMILESNCc1ccccc1Oc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11BrN2O3/c14-10-5-6-13(11(7-10)16(17)18)19-12-4-2-1-3-9(12)8-15/h1-7H,8,15H2
InChIKeyCQHJXIUURRJWNL-UHFFFAOYSA-N
XLogP3.61
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 53.61
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

[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methanamine
CID 60877744
[2-(5-methyl-2-nitrophenoxy)phenyl]methanamine
CID 54915748
[3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]methanamine
CID 105407397
[4-(4-bromo-2-nitrophenoxy)-3,5-difluorophenyl]methanamine
CID 65429448
[4-bromo-2-(2-nitrophenoxy)phenyl]methanol
CID 54915296
[2-(2-chloro-4-nitrophenoxy)phenyl]methanamine
CID 54915300
1-[2-(5-bromo-2-nitrophenoxy)phenyl]-N-methylmethanamine
CID 106485401
[4-bromo-2-(2-chloro-6-nitrophenoxy)phenyl]methanamine
CID 107717685
1-[2-(4-bromo-2-nitrophenoxy)phenyl]-N-methylethanamine
CID 65430547
[2-[2-(aminomethyl)-5-bromophenoxy]phenyl]methanol
CID 63654318
5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile
CID 114891071
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-nitrophenoxy)phenyl]methanamine?
The IUPAC name of [2-(4-bromo-2-nitrophenoxy)phenyl]methanamine (CID 65431306) is [2-(4-bromo-2-nitrophenoxy)phenyl]methanamine.
What is the SMILES notation for [2-(4-bromo-2-nitrophenoxy)phenyl]methanamine?
The canonical SMILES for [2-(4-bromo-2-nitrophenoxy)phenyl]methanamine is NCc1ccccc1Oc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-bromo-2-nitrophenoxy)phenyl]methanamine?
The InChIKey is CQHJXIUURRJWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c14-10-5-6-13(11(7-10)16(17)18)19-12-4-2-1-3-9(12)8-15/h1-7H,8,15H2.
What are the key properties of [2-(4-bromo-2-nitrophenoxy)phenyl]methanamine?
[2-(4-bromo-2-nitrophenoxy)phenyl]methanamine has a molecular weight of 323.15 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-nitrophenoxy)phenyl]methanamine is sourced from PubChem (CID 65431306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).